Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne, Xavier Andrade, Miguel A. L. Marques, Fernando Nogueira, Micael J. T. Oliveira, James J. P. Stewart and Angel Rubio

Phys. Chem. Chem. Phys., 2015, 17, 26599
DOI: 10.1039/C5CP03392F

Strain-controlled high harmonic generation with Dirac fermions in silicene

Rui Qin and Zi-Yu Chen

Nanoscale, 2018, 10, 22593
DOI: 10.1039/C8NR07572G

Real-space Kohn–Sham density functional theory for complex energy applications

Zeyi Zhang, Liping Liu, Drew M. Glenna, Asmita Jana, Carlos Mora Perez and Jin Qian

Chem. Commun., 2025, 61, 10273
DOI: 10.1039/D5CC01820J

Understanding the mechanism of plasmon-driven water splitting: hot electron injection and a near field enhancement effect

Jiaquan Huang, Xinyi Zhao, Xunkun Huang and WanZhen Liang

Phys. Chem. Chem. Phys., 2021, 23, 25629
DOI: 10.1039/D1CP03509F

First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice

Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl and Reinhard J. Maurer

Phys. Chem. Chem. Phys., 2021, 23, 8132
DOI: 10.1039/D0CP06605B

Ab initio simulations of ultrashort laser pulse interaction with Cl–Si(100): implications for atomic layer etching

Peizhi Wang and Fengzhou Fang

Phys. Chem. Chem. Phys., 2023, 25, 20871
DOI: 10.1039/D3CP02388E

Bulk photogalvanic current control and gap spectroscopy in 2D hexagonal materials

Anna Galler and Ofer Neufeld

J. Mater. Chem. C, 2025
DOI: 10.1039/D5TC01886B

New opportunities for ultrafast and highly enantio-sensitive imaging of chiral nuclear dynamics enabled by synthetic chiral light

David Ayuso

Phys. Chem. Chem. Phys., 2022, 24, 10193
DOI: 10.1039/D1CP05427A

Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model

Gabriel Gil, Silvio Pipolo, Alain Delgado, Carlo Andrea Rozzi and Stefano Corni

J. Chem. Theory Comput., 2019, 15, 2306
DOI: 10.1021/acs.jctc.9b00010

Quantitative comparison of high-order harmonic yields in ring-shaped organic molecules calculated using time-dependent density-functional theory

Kyle A. Hamer, Stephanie N. Armond, Ravi Bhardwaj, Francois Mauger, Kenneth Lopata, Kenneth J. Schafer and Mette B. Gaarde

Phys. Rev. A, 2025, 111
DOI: 10.1103/PhysRevA.111.063104

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

Ying Zhu and John M. Herbert

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5004675

Probing excitons with time-resolved momentum microscopy

Marcel Reutzel, G. S. Matthijs Jansen and Stefan Mathias

Advances in Physics: X, 2024, 9
DOI: 10.1080/23746149.2024.2378722

Adaptive finite differencing in high accuracy electronic structure calculations

E. L. Briggs, Wenchang Lu and J. Bernholc

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01203-y

Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene

Ravindra Shinde and Abhishek Kumar Singh

J. Phys. Chem. C, 2018, 122, 19146
DOI: 10.1021/acs.jpcc.8b04134

High-order harmonic generation in doped diamond: comparison of light and heavy regimes

Ali Kazempour and Toktam Morshedloo

Appl. Phys. A, 2021, 127
DOI: 10.1007/s00339-020-04043-x

Investigation of Interferences in Carbon Dioxide through Multidimensional Molecular-Frame High-Harmonic Spectroscopy

Daniel R. Tuthill, Timothy D. Scarborough, Timothy T. Gorman, Kyle A. Hamer, Robert R. Jones, Mette B. Gaarde, Kenneth Lopata, François Mauger, Kenneth J. Schafer and Louis F. DiMauro

J. Phys. Chem. A, 2022, 126, 8588
DOI: 10.1021/acs.jpca.2c04606

Pulse train dependence of electron dynamics during resonant femtosecond laser nonlinear ionization of a Na4cluster

Xinyu Zhao, Cong Wang, Zhi Luo, Kai Yin, Xinran Dong, Yuxin Song and Ji’an Duan

Laser Phys., 2016, 26, 116001
DOI: 10.1088/1054-660X/26/11/116001

First-principles study of inner-electron excitation of tungsten under proton and helium ion irradiation

Ge-Ge Xiong, Wen-Qi Jin, Feng Wang and Fei Mao

Phys. Rev. B, 2024, 109
DOI: 10.1103/PhysRevB.109.174314

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

Min Choi, Mahmut Sait Okyay, Adrian Perez Dieguez, Mauro Del Ben, Khaled Z. Ibrahim and Bryan M. Wong

Computer Physics Communications, 2024, 305, 109349
DOI: 10.1016/j.cpc.2024.109349

Ultrasensitive Chiral Spectroscopy by Dynamical Symmetry Breaking in High Harmonic Generation

Ofer Neufeld, David Ayuso, Piero Decleva, Misha Y. Ivanov, Olga Smirnova and Oren Cohen

Phys. Rev. X, 2019, 9
DOI: 10.1103/PhysRevX.9.031002

Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

Carolin Müller, Manas Sharma and Marek Sierka

J Comput Chem, 2020, 41, 2573
DOI: 10.1002/jcc.26412

Structuring the local handedness of synthetic chiral light: global chirality versus polarization of chirality

Laura Rego and David Ayuso

New J. Phys., 2023, 25, 093005
DOI: 10.1088/1367-2630/acf150

Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory

Vidushi Sharma and Marivi Fernández-Serra

Phys. Rev. Research, 2020, 2
DOI: 10.1103/PhysRevResearch.2.043082

A carbon-nanotube-based electron source with a 0.3-eV energy spread and an unconventional time delay

Ke Chen, Chao Yu, Xiaowei Wang, Shenghan Zhou, Li Wang, Yusong Qu, Aiwei Wang, Fan Xiao, Zhenjun Li, Chi Li, Jiayu Dai, Xiangang Wan, Ruifeng Lu and Qing Dai

Nat. Mater., 2025
DOI: 10.1038/s41563-025-02279-7

A Cascadic Adaptive Finite Element Method for Nonlinear Eigenvalue Problems in Quantum Physics

Fei Xu

Multiscale Model. Simul., 2020, 18, 198
DOI: 10.1137/17M1155569

General Approach for Reducing Continuous Translational Symmetry Errors in Finite Difference Real-Space Calculations

Tian Qiu, Leeor Kronik and Andrew M. Rappe

J. Chem. Theory Comput., 2020, 16, 4327
DOI: 10.1021/acs.jctc.0c00238

Density functional approach to the band gaps of finite and periodic two-dimensional systems

Alberto Guandalini, Alice Ruini, Esa Räsänen, Carlo A. Rozzi and Stefano Pittalis

Phys. Rev. B, 2021, 104
DOI: 10.1103/PhysRevB.104.085110

Fast Exchange with Gaussian Basis Set Using Robust Pseudospectral Method

Sandeep Sharma, Alec F. White and Gregory Beylkin

J. Chem. Theory Comput., 2022, 18, 7306
DOI: 10.1021/acs.jctc.2c00720

Single-active electron calculations of high-order harmonic generation from valence shells in atoms for quantitative comparison with TDDFT calculations

R Reiff, T Joyce, A Jaroń-Becker and A Becker

J. Phys. Commun., 2020, 4, 065011
DOI: 10.1088/2399-6528/ab9a68

Multielectron Effect for High-Order Harmonic Generation From Molecule Irradiated by Bichromatic Counter-Rotating Circularly Polarized Laser Pulses

Shu-Shan Zhou, Yu-Jun Yang, Fu-Ming Guo, Ji-Gen Chen and Jun Wang

IEEE J. Quantum Electron., 2020, 56, 1
DOI: 10.1109/JQE.2020.2984767

Fast and scalable finite-element based approach for density functional theory calculations using projector augmented wave method

Kartick Ramakrishnan, Sambit Das and Phani Motamarri

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.035101

All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates

Gabriel E. Topp, Nicolas Tancogne-Dejean, Alexander F. Kemper, Angel Rubio and Michael A. Sentef

Nat Commun, 2018, 9
DOI: 10.1038/s41467-018-06991-8

Simulations of a Graphene Nanoflake as a Nanovector To Improve ZnPc Phototherapy Toxicity: From Vacuum to Cell Membrane

Eric Duverger, Fabien Picaud, Louise Stauffer and Philippe Sonnet

ACS Appl. Mater. Interfaces, 2017, 9, 37554
DOI: 10.1021/acsami.7b09054

Enhanced high harmonic efficiency through phonon-assisted photodoping effect

Jin Zhang, Ofer Neufeld, Nicolas Tancogne-Dejean, I-Te Lu, Hannes Hübener, Umberto De Giovannini and Angel Rubio

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01399-z

Ultrafast Modification of HubbardUin a Strongly Correlated Material:Ab initioHigh-Harmonic Generation in NiO

Nicolas Tancogne-Dejean, Michael A. Sentef and Angel Rubio

Phys. Rev. Lett., 2018, 121
DOI: 10.1103/PhysRevLett.121.097402

Tuning the Tunneling Rate and Dielectric Response of SAM‐Based Junctions via a Single Polarizable Atom

Dandan Wang, Davide Fracasso, Argo Nurbawono, Harshini V. Annadata, C. S. Suchand Sangeeth, Li Yuan and Christian A. Nijhuis

Advanced Materials, 2015, 27, 6689
DOI: 10.1002/adma.201502968

Band Nonlinearity-Enabled Manipulation of Dirac Nodes, Weyl Cones, and Valleytronics with Intense Linearly Polarized Light

Ofer Neufeld, Hannes Hübener, Gregor Jotzu, Umberto De Giovannini and Angel Rubio

Nano Lett., 2023, 23, 7568
DOI: 10.1021/acs.nanolett.3c02139

Density Functional Theory under the Bubbles and Cube Numerical Framework

Pauli Parkkinen, Wen-Hua Xu, Eelis Solala and Dage Sundholm

J. Chem. Theory Comput., 2018, 14, 4237
DOI: 10.1021/acs.jctc.8b00456

Electronic stopping of iron for protons and helium ions from first-principles calculations

Xu-Dong Zhao, Fei Mao and Huiqiu Deng

Phys. Rev. A, 2024, 109
DOI: 10.1103/PhysRevA.109.032807

Computation of the expectation value of the spin operator S ^ 2 for the spin-flip Bethe–Salpeter equation

B A Barker, A Seshappan and D A Strubbe

Electron. Struct., 2024, 6, 027001
DOI: 10.1088/2516-1075/ad48ed

High-purity valley-polarized currents induced by bichromatic optical fields in two-dimensional materials

Wenqing Li, Xiaosong Zhu, Liang Li, Wanzhu He, Jie Long, Pengfei Lan and Peixiang Lu

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.115406

Circularly polarized extreme ultraviolet high harmonic generation in graphene

Zi-Yu Chen and Rui Qin

Opt. Express, 2019, 27, 3761
DOI: 10.1364/OE.27.003761

Generation and Evolution of Spin-, Valley-, and Layer-Polarized Excited Carriers in Inversion-Symmetric WSe2

R. Bertoni, C. W. Nicholson, L. Waldecker, H. Hübener, C. Monney, U. De Giovannini, M. Puppin, M. Hoesch, E. Springate, R. T. Chapman, C. Cacho, M. Wolf, A. Rubio and R. Ernstorfer

Phys. Rev. Lett., 2016, 117
DOI: 10.1103/PhysRevLett.117.277201

The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software

Ruipeng Li, Yuanzhe Xi, Lucas Erlandson and Yousef Saad

SIAM J. Sci. Comput., 2019, 41, C393
DOI: 10.1137/18M1170935

Energetic, tunable, highly elliptically polarized higher harmonics generated by intense two-color counter-rotating laser fields

Emmanouil Vassakis, Saibabu Madas, Leandros Spachis, Theocharis Lamprou, Ioannis Orfanos, Subhendu Kahaly, Mousumi Upadhyay Kahaly, Dimitris Charalambidis and Emmanouil Skantzakis

Phys. Rev. A, 2023, 108
DOI: 10.1103/PhysRevA.108.053112

Machine learning electron density in sulfur crosslinked carbon nanotubes

John M. Alred, Ksenia V. Bets, Yu Xie and Boris I. Yakobson

Composites Science and Technology, 2018, 166, 3
DOI: 10.1016/j.compscitech.2018.03.035

Mapping Light-Dressed Floquet Bands by Highly Nonlinear Optical Excitations and Valley Polarization

Anna Galler, Angel Rubio and Ofer Neufeld

J. Phys. Chem. Lett., 2023, 14, 11298
DOI: 10.1021/acs.jpclett.3c02936

Light–matter interaction of a molecule in a dissipative cavity from first principles

Derek S. Wang, Tomáš Neuman, Johannes Flick and Prineha Narang

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0036283

Tuning the Bandgap Character of Quantum‐Confined Si–Sn Alloyed Nanocrystals

Marius Bürkle, Mickaël Lozac'h, Calum McDonald, Manuel Macias‐Montero, Bruno Alessi, Davide Mariotti and Vladimir Švrček

Adv Funct Materials, 2020, 30
DOI: 10.1002/adfm.201907210

Quantitative sampling of atomic-scale electromagnetic waveforms

D. Peller, C. Roelcke, L. Z. Kastner, T. Buchner, A. Neef, J. Hayes, F. Bonafé, D. Sidler, M. Ruggenthaler, A. Rubio, R. Huber and J. Repp

Nat. Photonics, 2021, 15, 143
DOI: 10.1038/s41566-020-00720-8

Defect Polaritons from First Principles

Derek S. Wang, Susanne F. Yelin and Johannes Flick

ACS Nano, 2021, 15, 15142
DOI: 10.1021/acsnano.1c05600

Conversion of twisted light to twisted excitons using carbon nanotubes

Xiaoning Zang, Nirpendra Singh, Mark T. Lusk and Udo Schwingenschlögl

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00726-6

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

Johannes Flick, Michael Ruggenthaler, Heiko Appel and Angel Rubio

Proc. Natl. Acad. Sci. U.S.A., 2015, 112, 15285
DOI: 10.1073/pnas.1518224112

Self-interaction correction, electrostatic, and structural influences on time-dependent density functional theory excitations of bacteriochlorophylls from the light-harvesting complex 2

Juliana Kehrer, Rian Richter, Johannes M. Foerster, Ingo Schelter and Stephan Kümmel

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0014938

TDDFT-Based Study on the Proton–DNA Collision

Rodrigo Seraide, Mario A. Bernal, Gustavo Brunetto, Umberto de Giovannini and Angel Rubio

J. Phys. Chem. B, 2017, 121, 7276
DOI: 10.1021/acs.jpcb.7b04934

Probing structural chirality of crystals using high-order harmonic generation in solids

Zi-Yu Chen and Rui Qin

Phys. Rev. A, 2020, 101
DOI: 10.1103/PhysRevA.101.053423

High harmonic studies of structural phase transitions in silicon

Rui Qin, Zi-Yu Chen and Shi Chen

Computational Materials Science, 2021, 197, 110621
DOI: 10.1016/j.commatsci.2021.110621

Ultrafast charge carrier dynamics of methylammonium lead iodide from first principles

Ariel M Cabrera, Michele Guerrini, Henry P Pinto and Caterina Cocchi

Electron. Struct., 2024, 6, 037001
DOI: 10.1088/2516-1075/ad5b40

Universal scaling relations for the energies of many-electron Hooke atoms

A. Odriazola, J. Solanpää, I. Kylänpää, A. González and E. Räsänen

Phys. Rev. A, 2017, 95
DOI: 10.1103/PhysRevA.95.042511

Defect-Mediated Atomic Layer Etching Processes on Cl–Si(100): An Atomistic Insight

Peizhi Wang and Fengzhou Fang

J. Phys. Chem. C, 2023, 127, 21106
DOI: 10.1021/acs.jpcc.3c05378

Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

Rian Richter, Thilo Aschebrock, Ingo Schelter and Stephan Kümmel

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0167972

CHEERS: a tool for correlated hole-electron evolution from real-time simulations

E Perfetto and G Stefanucci

J. Phys.: Condens. Matter, 2018, 30, 465901
DOI: 10.1088/1361-648X/aae675

Ultrafast Dynamics Simulations in the Plasmon-Induced Photocatalysis of Benzyl Alcohol by Nanoparticles

Weichuang Zhang, Qi Xiao and Jin Wen

J. Phys. Chem. Lett., 2025, 16, 6073
DOI: 10.1021/acs.jpclett.5c01072

Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2

Ingo Schelter, Johannes M. Foerster, Alastair T. Gardiner, Aleksander W. Roszak, Richard J. Cogdell, G. Matthias Ullmann, Thiago Branquinho de Queiroz and Stephan Kümmel

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5116779

Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation

Xiaoning Zang, Udo Schwingenschlögl and Mark T. Lusk

Phys. Rev. Lett., 2020, 124
DOI: 10.1103/PhysRevLett.124.026402

Negative differential conductivity in liquid aluminum from real-time quantum simulations

Xavier Andrade, Sébastien Hamel and Alfredo A. Correa

Eur. Phys. J. B, 2018, 91
DOI: 10.1140/epjb/e2018-90291-5

Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H2+

Marie Labeye, Felipe Zapata, Emanuele Coccia, Valérie Véniard, Julien Toulouse, Jérémie Caillat, Richard Taïeb and Eleonora Luppi

J. Chem. Theory Comput., 2018, 14, 5846
DOI: 10.1021/acs.jctc.8b00656

Complete solution to the inverse Kohn-Sham problem: From the density to the energy

A. Liardi, F. Marino, G. Colò, X. Roca-Maza and E. Vigezzi

Phys. Rev. C, 2022, 105
DOI: 10.1103/PhysRevC.105.034309

High-order harmonic generation of benzene molecules irradiated by circularly polarized laser pulses

Shushan Zhou, Qingyi Li, Fuming Guo, Jun Wang, Jigen Chen and Yujun Yang

Chemical Physics, 2021, 545, 111147
DOI: 10.1016/j.chemphys.2021.111147

Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis

WanZhen Liang, Jiaquan Huang, Jin Sun, Pengcheng Zhang and Akang Li

WIREs Comput Mol Sci, 2023, 13
DOI: 10.1002/wcms.1665

Solving the electronic structure problem for over 100 000 atoms in real space

Mehmet Dogan, Kai-Hsin Liou and James R. Chelikowsky

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.L063001

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

Peter Koval, Marc Barbry and Daniel Sánchez-Portal

Computer Physics Communications, 2019, 236, 188
DOI: 10.1016/j.cpc.2018.08.004

Comparison of the stabilized jellium model and the model with fixed point ions

D S Shidlovski and A E Mukhanov

J. Phys.: Conf. Ser., 2018, 1009, 012012
DOI: 10.1088/1742-6596/1009/1/012012

Symmetry analyses of high-order harmonic generation in monolayer hexagonal boron nitride

Xiao-Shuang Kong, Hao Liang, Xiao-Yuan Wu and Liang-You Peng

J. Phys. B: At. Mol. Opt. Phys., 2021, 54, 124004
DOI: 10.1088/1361-6455/ac066f

Time‐dependent simulation of ion stopping: Charge transfer and electronic excitations

N. Schlünzen, K. Balzer, M. Bonitz, L. Deuchler and E. Pehlke

Contributions to Plasma Physics, 2019, 59
DOI: 10.1002/ctpp.201800184

Quantum control in size selected semiconductor quantum dot thin films

Victor Kärcher, Tobias Reiker, Pedro F.G.M. da Costa, Andrea S.S. de Camargo and Helmut Zacharias

Nanophotonics, 2025, 14, 229
DOI: 10.1515/nanoph-2024-0529

Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory

Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev, Jun Xiao, Aaron Lindenberg, Sangeeta Rajpurohit, Liang Z. Tan, Tadashi Ogitsu and Alfredo A. Correa

J. Chem. Theory Comput., 2021, 17, 7447
DOI: 10.1021/acs.jctc.1c00562

Large-Scale Parallel Implementation of Hartree–Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform

Hideaki Takahashi, Shun Sakuraba and Akihiro Morita

J. Chem. Inf. Model., 2020, 60, 1376
DOI: 10.1021/acs.jcim.9b01063

Many-body perturbation theory calculations using the yambo code

D Sangalli, A Ferretti, H Miranda, C Attaccalite, I Marri, E Cannuccia, P Melo, M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini

J. Phys.: Condens. Matter, 2019, 31, 325902
DOI: 10.1088/1361-648X/ab15d0

Tracking Charge Migration with Frequency-Matched Strobo-Spectroscopy

Kyle A. Hamer, Aderonke S. Folorunso, Kenneth Lopata, Kenneth J. Schafer, Mette B. Gaarde and François Mauger

J. Phys. Chem. A, 2024, 128, 20
DOI: 10.1021/acs.jpca.3c04234

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

G. Gatti, A. Crepaldi, M. Puppin, N. Tancogne-Dejean, L. Xian, U. De Giovannini, S. Roth, S. Polishchuk, Ph. Bugnon, A. Magrez, H. Berger, F. Frassetto, L. Poletto, L. Moreschini, S. Moser, A. Bostwick, Eli Rotenberg, A. Rubio, M. Chergui and M. Grioni

Phys. Rev. Lett., 2020, 125
DOI: 10.1103/PhysRevLett.125.076401

Comparison and convergence of optical absorption spectra of noble metal nanoparticles computed using linear-response and real-time time-dependent density functional theories

K.L. Dimuthu M. Weerawardene and Christine M. Aikens

Computational and Theoretical Chemistry, 2018, 1146, 27
DOI: 10.1016/j.comptc.2018.11.005

Electronic Excitation Dynamics in DNA under Proton and α-Particle Irradiation

Dillon C. Yost and Yosuke Kanai

J. Am. Chem. Soc., 2019, 141, 5241
DOI: 10.1021/jacs.8b12148

Self-interaction effects on charge-transfer collisions

Edwin E. Quashie, Bidhan C. Saha, Xavier Andrade and Alfredo A. Correa

Phys. Rev. A, 2017, 95
DOI: 10.1103/PhysRevA.95.042517

Wannier90 as a community code: new features and applications

Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S Tsirkin, Małgorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A Mostofi and Jonathan R Yates

J. Phys.: Condens. Matter, 2020, 32, 165902
DOI: 10.1088/1361-648X/ab51ff

A full-potential and multiscale computational scheme for interactions between ultrafast intense laser pulses and condensed medium

Jun Tang

Computer Physics Communications, 2023, 284, 108633
DOI: 10.1016/j.cpc.2022.108633

Light-Driven Extremely Nonlinear Bulk Photogalvanic Currents

Ofer Neufeld, Nicolas Tancogne-Dejean, Umberto De Giovannini, Hannes Hübener and Angel Rubio

Phys. Rev. Lett., 2021, 127
DOI: 10.1103/PhysRevLett.127.126601

On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator

Abhiraj Sharma and Phanish Suryanarayana

Chemical Physics Letters, 2018, 700, 156
DOI: 10.1016/j.cplett.2018.04.018

Amplify high harmonic generation via anharmonic phonons in PbTe

Rui Tang and Hong Zhang

Opt. Express, 2025, 33, 5900
DOI: 10.1364/OE.549231

Matrix‐Free Locally Adaptive Finite Element Solution of Density‐Functional Theory With Nonorthogonal Orbitals and Multigrid Preconditioning

Denis Davydov, Timo Heister, Martin Kronbichler and Paul Steinmann

Physica Status Solidi (b), 2018, 255
DOI: 10.1002/pssb.201800069

A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels

Pauli Parkkinen, Sergio A. Losilla, Eelis Solala, Elias A. Toivanen, Wen-Hua Xu and Dage Sundholm

J. Chem. Theory Comput., 2017, 13, 654
DOI: 10.1021/acs.jctc.6b01207

Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations

Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López Lozano, Robert L. Whetten and Hans-Christian Weissker

J. Chem. Theory Comput., 2018, 14, 6417
DOI: 10.1021/acs.jctc.8b00750

Ab Initio Simulation of Attosecond Transient Absorption Spectroscopy in Two-Dimensional Materials

Shunsuke A. Sato, Hannes Hübener, Umberto De Giovannini and Angel Rubio

Applied Sciences, 2018, 8, 1777
DOI: 10.3390/app8101777

Accuracy and computational efficiency of real-time subspace propagation schemes for the time-dependent density functional theory

Arthur Russakoff, Yonghui Li, Shenglai He and Kalman Varga

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4952646

Evaporation of cations from nonconductive nanosamples using single-cycle terahertz pulses: An experimental and theoretical study

Matteo De Tullio, Giovanni Novi Inverardi, Michella Karam, Jonathan Houard, Marc Ropitaux, Ivan Blum, Francesco Carnovale, Gianluca Lattanzi, Simone Taioli, Gustav Eriksson, Mats Hulander, Martin Andersson, Angela Vella and Tommaso Morresi

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.045428

VUV PHOTO-PROCESSING OF PAH CATIONS: QUANTITATIVE STUDY ON THE IONIZATION VERSUS FRAGMENTATION PROCESSES

Junfeng Zhen, Sarah Rodriguez Castillo, Christine Joblin, Giacomo Mulas, Hassan Sabbah, Alexandre Giuliani, Laurent Nahon, Serge Martin, Jean-Philippe Champeaux and Paul M. Mayer

ApJ, 2016, 822, 113
DOI: 10.3847/0004-637X/822/2/113

High‐Harmonic Generation from 2D Monolayer Electrides

Jong‐Kwan An, Kwang‐Hyon Kim and Myong‐Il Choe

Annalen der Physik, 2022, 534
DOI: 10.1002/andp.202100368

PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python

Matteo De Santis, Loriano Storchi, Leonardo Belpassi, Harry M. Quiney and Francesco Tarantelli

J. Chem. Theory Comput., 2020, 16, 2410
DOI: 10.1021/acs.jctc.0c00053

Superfluid extension of the self-consistent time-dependent band theory for neutron star matter: Anti-entrainment versus superfluid effects in the slab phase

Kenta Yoshimura and Kazuyuki Sekizawa

Phys. Rev. C, 2024, 109
DOI: 10.1103/PhysRevC.109.065804

Neural network interpolation of exchange-correlation functional

Alexander Ryabov, Iskander Akhatov and Petr Zhilyaev

Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-64619-8

Spin-Charge Separation in Finite Length Metallic Carbon Nanotubes

Yongyou Zhang, Qingyun Zhang and Udo Schwingenschlögl

Nano Lett., 2017, 17, 6747
DOI: 10.1021/acs.nanolett.7b02880

High-harmonic generation from spin-polarised defects in solids

M. S. Mrudul, Nicolas Tancogne-Dejean, Angel Rubio and Gopal Dixit

npj Comput Mater, 2020, 6
DOI: 10.1038/s41524-020-0275-z

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

Sambit Das, Phani Motamarri, Vishal Subramanian, David M. Rogers and Vikram Gavini

Computer Physics Communications, 2022, 280, 108473
DOI: 10.1016/j.cpc.2022.108473

Oscillations of the bandgap with size in armchair and zigzag graphene quantum dots

Y Saleem, L Najera Baldo, A Delgado, L Szulakowska and P Hawrylak

J. Phys.: Condens. Matter, 2019, 31, 305503
DOI: 10.1088/1361-648X/ab0b31

Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S -warfarin

Mehrdad Dadsetani, Ahmad Abdolmaleki and Abedin Zabardasti

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2016, 168, 180
DOI: 10.1016/j.saa.2016.06.004

Self-consistent DFT+U method for real-space time-dependent density functional theory calculations

Nicolas Tancogne-Dejean, Micael J. T. Oliveira and Angel Rubio

Phys. Rev. B, 2017, 96
DOI: 10.1103/PhysRevB.96.245133

Energy transfer during resonant neutralization of hyperthermal protons at an aluminum surface studied with time-dependent density functional theory

Lukas Deuchler and Eckhard Pehlke

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.235421

Time-dependent extension of the self-consistent band theory for neutron star matter: Anti-entrainment effects in the slab phase

Kazuyuki Sekizawa, Sorataka Kobayashi and Masayuki Matsuo

Phys. Rev. C, 2022, 105
DOI: 10.1103/PhysRevC.105.045807

Ultrafast dynamics of adenine following XUV ionization

Erik P Månsson, Simone Latini, Fabio Covito, Vincent Wanie, Mara Galli, Enrico Perfetto, Gianluca Stefanucci, Umberto De Giovannini, Mattea C Castrovilli, Andrea Trabattoni, Fabio Frassetto, Luca Poletto, Jason B Greenwood, François Légaré, Mauro Nisoli, Angel Rubio and Francesca Calegari

J. Phys. Photonics, 2022, 4, 034003
DOI: 10.1088/2515-7647/ac6ea5

Analyzing Excitation-Energy Transfer Based on the Time-Dependent Density Functional Theory in Real Time

T. Trepl, I. Schelter and S. Kümmel

J. Chem. Theory Comput., 2022, 18, 6577
DOI: 10.1021/acs.jctc.2c00600

Characterizing particle-like charge-migration dynamics with high-order harmonic sideband spectroscopy

Kyle A. Hamer, François Mauger, Aderonke S. Folorunso, Kenneth Lopata, Robert R. Jones, Louis F. DiMauro, Kenneth J. Schafer and Mette B. Gaarde

Phys. Rev. A, 2022, 106
DOI: 10.1103/PhysRevA.106.013103

Application of two-component neural network for exchange-correlation functional interpolation

Alexander Ryabov, Iskander Akhatov and Petr Zhilyaev

Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-18083-1

libvdwxc: a library for exchange–correlation functionals in the vdW-DF family

Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart and Per Hyldgaard

Modelling Simul. Mater. Sci. Eng., 2017, 25, 065004
DOI: 10.1088/1361-651X/aa7320

Dynamical channel coupling in strong-field ionization of CO2

Yalei Zhu, Zeyu Jiang, Zhongxue Ren, Guangru Bai, Xiaowei Wang, Dongwen Zhang, Jinlei Liu, Jing Zhao and Zengxiu Zhao

Opt. Express, 2024, 32, 37446
DOI: 10.1364/OE.537980

ACE-Molecule: An open-source real-space quantum chemistry package

Sungwoo Kang, Jeheon Woo, Jaewook Kim, Hyeonsu Kim, Yongjun Kim, Jaechang Lim, Sunghwan Choi and Woo Youn Kim

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0002959

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions

Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher and Loriano Storchi

J. Chem. Theory Comput., 2020, 16, 5695
DOI: 10.1021/acs.jctc.0c00603

Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms

Alexei A. Kananenka, Jordan J. Phillips and Dominika Zgid

J. Chem. Theory Comput., 2016, 12, 564
DOI: 10.1021/acs.jctc.5b00884

Improving the precision of forces in real-space pseudopotential density functional theory

Deena Roller, Andrew M. Rappe, Leeor Kronik and Olle Hellman

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0218715

Theory of atomic scale quantum dots in silicon: Dangling bond quantum dots on silicon surface

Alain Delgado, Marek Korkusinski and Pawel Hawrylak

Solid State Communications, 2020, 305, 113752
DOI: 10.1016/j.ssc.2019.113752

Real-time time-dependent DFT study of laser-enhanced atomic layer etching of silicon for damage-free nanostructure fabrication

Peizhi Wang and Fengzhou Fang

Journal of Applied Physics, 2022, 132
DOI: 10.1063/5.0109818

First-principles methodology for determining the angular momentum of excitons

Xiaoning Zang and Udo Schwingenschlögl

Phys. Rev. B, 2019, 100
DOI: 10.1103/PhysRevB.100.045120

Tracking electron motion within and outside of Floquet bands from attosecond pulse trains in time-resolved ARPES

Ofer Neufeld, Hannes Hübener, Umberto De Giovannini and Angel Rubio

J. Phys.: Condens. Matter, 2024, 36, 225401
DOI: 10.1088/1361-648X/ad2a0e

On the Single Wall Carbon Nanotube Surface Plasmon Stability

Jaime Silva, Bruce F. Milne, Fernando Nogueira, B.G. Almeida and J. Agostinho Moreira

EPJ Web Conf., 2020, 233, 05009
DOI: 10.1051/epjconf/202023305009

Massively parallel first-principles simulation of electron dynamics in materials

Erik W. Draeger, Xavier Andrade, John A. Gunnels, Abhinav Bhatele, André Schleife and Alfredo A. Correa

Journal of Parallel and Distributed Computing, 2017, 106, 205
DOI: 10.1016/j.jpdc.2017.02.005

Reliability and performances of real-time time-dependent auxiliary density functional theory

Rika Tandiana, Carine Clavaguéra, Karim Hasnaoui, Jesús Naín Pedroza-Montero and Aurélien de la Lande

Theor Chem Acc, 2021, 140
DOI: 10.1007/s00214-021-02819-9

First-principles study of semicore electron excitation in the electronic energy loss of ZnO for protons

Xu-Dong Zhao, Fei Mao, Shi-Ming Li, Bing-Sheng Li, Hong Mao, Feng Wang and Feng-Shou Zhang

Phys. Rev. A, 2021, 104
DOI: 10.1103/PhysRevA.104.032801

Stark Effect and Nonlinear Impedance of the Asymmetric Ag-CO-Ag Junction: An Optical Rectenna

H. Y. He, S. T. Pi, Z. Q. Bai, M. Banik, V. A. Apkarian and R. Q. Wu

J. Phys. Chem. C, 2016, 120, 20914
DOI: 10.1021/acs.jpcc.6b02664

Simplified DFT methods for consistent structures and energies of large systems

Eike Caldeweyher and Jan Gerit Brandenburg

J. Phys.: Condens. Matter, 2018, 30, 213001
DOI: 10.1088/1361-648X/aabcfb

Impact of the Electronic Band Structure in High-Harmonic Generation Spectra of Solids

Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner and Angel Rubio

Phys. Rev. Lett., 2017, 118
DOI: 10.1103/PhysRevLett.118.087403

Time-Dependent Magnons from First Principles

N. Tancogne-Dejean, F. G. Eich and A. Rubio

J. Chem. Theory Comput., 2020, 16, 1007
DOI: 10.1021/acs.jctc.9b01064

Phonon-enhanced nonlinearities in hexagonal boron nitride

Jared S. Ginsberg, M. Mehdi Jadidi, Jin Zhang, Cecilia Y. Chen, Nicolas Tancogne-Dejean, Sang Hoon Chae, Gauri N. Patwardhan, Lede Xian, Kenji Watanabe, Takashi Taniguchi, James Hone, Angel Rubio and Alexander L. Gaeta

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-43501-x

Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics

Yinan Shu, Linyao Zhang, Shaozeng Sun and Donald G. Truhlar

J. Chem. Theory Comput., 2020, 16, 4098
DOI: 10.1021/acs.jctc.0c00409

Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer

Jan Chalabala, Frank Uhlig and Petr Slavíček

J. Phys. Chem. A, 2018, 122, 3227
DOI: 10.1021/acs.jpca.8b01259

Pure Even Harmonic Generation from Oriented CO in Linearly Polarized Laser Fields

Hongtao Hu, Na Li, Peng Liu, Ruxin Li and Zhizhan Xu

Phys. Rev. Lett., 2017, 119
DOI: 10.1103/PhysRevLett.119.173201

The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

Honghui Shang and Jinlong Yang

J. Phys. Chem. A, 2020, 124, 2897
DOI: 10.1021/acs.jpca.0c01453

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

Johannes Flick, Davis M. Welakuh, Michael Ruggenthaler, Heiko Appel and Angel Rubio

ACS Photonics, 2019, 6, 2757
DOI: 10.1021/acsphotonics.9b00768

Orbital-resolved calculations of two-center interferences in linear triatomic molecules

Kyle A. Hamer, Daniel R. Tuthill, Timothy D. Scarborough, Louis F. DiMauro, Kenneth Lopata, Kenneth J. Schafer, Mette B. Gaarde and François Mauger

Phys. Rev. A, 2021, 104
DOI: 10.1103/PhysRevA.104.033114

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Remi J Leano, Aurora Pribram-Jones and David A Strubbe

Electron. Struct., 2024, 6, 035003
DOI: 10.1088/2516-1075/ad610e

Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover

Mirko Vanzan, Gabriel Gil, Davide Castaldo, Peter Nordlander and Stefano Corni

Nano Lett., 2023, 23, 2719
DOI: 10.1021/acs.nanolett.3c00013

Non‐Linear Optics at Twist Interfaces in h‐BN/SiC Heterostructures

Abhijit Biswas, Rui Xu, Gustavo A. Alvarez, Jin Zhang, Joyce Christiansen‐Salameh, Anand B. Puthirath, Kory Burns, Jordan A. Hachtel, Tao Li, Sathvik Ajay Iyengar, Tia Gray, Chenxi Li, Xiang Zhang, Harikishan Kannan, Jacob Elkins, Tymofii S. Pieshkov, Robert Vajtai, A. Glen Birdwell, Mahesh R. Neupane, Elias J. Garratt, Tony G. Ivanov, Bradford B. Pate, Yuji Zhao, Hanyu Zhu, Zhiting Tian, Angel Rubio and Pulickel M. Ajayan

Advanced Materials, 2023, 35
DOI: 10.1002/adma.202304624

Nonadiabatic electron dynamics in time-dependent density functional theory at the cost of adiabatic local density approximation

D. R. Gulevich, Ya. V. Zhumagulov, A. Vagov and V. Perebeinos

Phys. Rev. B, 2019, 100
DOI: 10.1103/PhysRevB.100.241109

Nanovectorization of Ivermectin to avoid overdose of drugs

Eric Duverger, Guillaume Herlem and Fabien Picaud

Journal of Biomolecular Structure and Dynamics, 2023, 41, 4272
DOI: 10.1080/07391102.2022.2066020

Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing Units

Jeheon Woo, Seonghwan Kim and Woo Youn Kim

J. Chem. Theory Comput., 2023, 19, 1457
DOI: 10.1021/acs.jctc.2c00983

Two-dimensional electronic spectroscopy from first principles

Jannis Krumland, Michele Guerrini, Antonietta De Sio, Christoph Lienau and Caterina Cocchi

Applied Physics Reviews, 2024, 11
DOI: 10.1063/5.0172621

Ehrenfest Statistical Dynamics in Chemistry: Study of Decoherence Effects

J. L. Alonso, P. Bruscolini, A. Castro, J. Clemente-Gallardo, J. C. Cuchí and J. A. Jover-Galtier

J. Chem. Theory Comput., 2018, 14, 3975
DOI: 10.1021/acs.jctc.8b00511

Ab initio calculations of the linear and nonlinear susceptibilities of N2 , O2 , and air in midinfrared laser pulses

Jeffrey M. Brown, Arnaud Couairon and Mette B. Gaarde

Phys. Rev. A, 2018, 97
DOI: 10.1103/PhysRevA.97.063421

High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory

François Mauger, Paul M. Abanador, Timothy D. Scarborough, Timothy T. Gorman, Pierre Agostini, Louis F. DiMauro, Kenneth Lopata, Kenneth J. Schafer and Mette B. Gaarde

Structural Dynamics, 2019, 6
DOI: 10.1063/1.5111349

Benchmarking Functionals for Strong-Field Light-Matter Interactions in Adiabatic Time-Dependent Density Functional Theory

Ofer Neufeld, Nicolas Tancogne-Dejean and Angel Rubio

J. Phys. Chem. Lett., 2024, 15, 7254
DOI: 10.1021/acs.jpclett.4c01383

Quantum Electrodynamics in High-Harmonic Generation: Multitrajectory Ehrenfest and Exact Quantum Analysis

Sebastián de-la-Peña, Ofer Neufeld, Matan Even Tzur, Oren Cohen, Heiko Appel and Angel Rubio

J. Chem. Theory Comput., 2025, 21, 283
DOI: 10.1021/acs.jctc.4c01206

Orbital magneto-optical response of periodic insulators from first principles

Irina V. Lebedeva, David A. Strubbe, Ilya V. Tokatly and Angel Rubio

npj Comput Mater, 2019, 5
DOI: 10.1038/s41524-019-0170-7

Hard and soft materials: putting consistent van der Waals density functionals to work

Carl M Frostenson, Erik Jedvik Granhed, Vivekanand Shukla, Pär A T Olsson, Elsebeth Schröder and Per Hyldgaard

Electron. Struct., 2022, 4, 014001
DOI: 10.1088/2516-1075/ac4468

Energetic Materials Photolysis Footprint in High-Order Harmonic Generation

Xinyue Xie, Weiwei Yu, Yao Xiao, Siyang Wang and Zhe Song

J. Phys. Chem. A, 2025, 129, 518
DOI: 10.1021/acs.jpca.4c07302

Machine Learning the Physical Nonlocal Exchange–Correlation Functional of Density-Functional Theory

Jonathan Schmidt, Carlos L. Benavides-Riveros and Miguel A. L. Marques

J. Phys. Chem. Lett., 2019, 10, 6425
DOI: 10.1021/acs.jpclett.9b02422

X-ray Free Electron Laser Radiation Damage through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II

Muhamed Amin, Mikhail Askerka, Victor S. Batista, Gary W. Brudvig and M. R. Gunner

J. Phys. Chem. B, 2017, 121, 9382
DOI: 10.1021/acs.jpcb.7b08371

Pump-probe photoemission simulated in real time: Revealing many-particle signatures

Sebastian Hammon and Stephan Kümmel

Phys. Rev. A, 2021, 104
DOI: 10.1103/PhysRevA.104.012815

Ab Initio Cluster Approach for High Harmonic Generation in Liquids

Ofer Neufeld, Zahra Nourbakhsh, Nicolas Tancogne-Dejean and Angel Rubio

J. Chem. Theory Comput., 2022, 18, 4117
DOI: 10.1021/acs.jctc.2c00235

Hybridized Defects in Solid-State Materials as Artificial Molecules

Derek S. Wang, Christopher J. Ciccarino, Johannes Flick and Prineha Narang

ACS Nano, 2021, 15, 5240
DOI: 10.1021/acsnano.0c10601

Plasmon-Induced Water Splitting on Ag-Alloyed Pt Single-Atom Catalysts

Yimin Zhang, Daqiang Chen, Weite Meng, Shunfang Li and Sheng Meng

Front. Chem., 2021, 9
DOI: 10.3389/fchem.2021.742794

Numerical methods for the inverse problem of density functional theory

Daniel S. Jensen and Adam Wasserman

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25425

Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants

Adam Bruner, Daniel LaMaster and Kenneth Lopata

J. Chem. Theory Comput., 2016, 12, 3741
DOI: 10.1021/acs.jctc.6b00511

Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid

Sunghwan Choi, Oh‐Kyoung Kwon, Jaewook Kim and Woo Youn Kim

J Comput Chem, 2016, 37, 2193
DOI: 10.1002/jcc.24443

Battling Retardation and Nonlocality: The Hunt for the Ultimate Plasmonic Cascade Nanolens

Jamie M. Fitzgerald and Vincenzo Giannini

ACS Photonics, 2018, 5, 2459
DOI: 10.1021/acsphotonics.8b00264

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems

Swarnava Ghosh and Phanish Suryanarayana

Computer Physics Communications, 2017, 216, 109
DOI: 10.1016/j.cpc.2017.02.019

High-order harmonic generation in a liquid-crystal-like model

Ling-Jie Lü and Xue-Bin Bian

Phys. Rev. A, 2023, 108
DOI: 10.1103/PhysRevA.108.013504

Strong field driven extreme nonlinear photoemission from individual single-walled carbon nanotubes

Mengxue Guan, Lei Yan, Shiqi Hu, Yimin Zhang, Daqiang Chen and Sheng Meng

Phys. Rev. B, 2023, 107
DOI: 10.1103/PhysRevB.107.075426

Accurate Evaluation of Real-Time Density Functional Theory Providing Access to Challenging Electron Dynamics

Ingo Schelter and Stephan Kümmel

J. Chem. Theory Comput., 2018, 14, 1910
DOI: 10.1021/acs.jctc.7b01013

Field–potential finite-difference time-domain (FiPo FDTD) technique for computational electromagnetics

L. Avazpour, S. W. Belling, M. L. King, S. Schmidt and I. Knezevic

J Comput Electron, 2025, 24
DOI: 10.1007/s10825-025-02349-8

Plasmon-Mediated CO2 Photoreduction via Indirect Charge Transfer on Small Silver Nanoclusters

Yimin Zhang, Daqiang Chen, Weite Meng, Zhe Xu, Haizhong Guo, Shunfang Li and Sheng Meng

J. Phys. Chem. C, 2021, 125, 26348
DOI: 10.1021/acs.jpcc.1c07575

Colloquium : Strong-field phenomena in periodic systems

Stanislav Yu. Kruchinin, Ferenc Krausz and Vladislav S. Yakovlev

Rev. Mod. Phys., 2018, 90
DOI: 10.1103/RevModPhys.90.021002

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

Umberto De Giovannini, Hannes Hübener and Angel Rubio

J. Chem. Theory Comput., 2017, 13, 265
DOI: 10.1021/acs.jctc.6b00897

Natural payload delivery of the doxorubicin anticancer drug from boron nitride oxide nanosheets

E. Duverger, S. Balme, M. Bechelany, P. Miele and F. Picaud

Applied Surface Science, 2019, 475, 666
DOI: 10.1016/j.apsusc.2018.12.273

Background-Free Measurement of Ring Currents by Symmetry-Breaking High-Harmonic Spectroscopy

Ofer Neufeld and Oren Cohen

Phys. Rev. Lett., 2019, 123
DOI: 10.1103/PhysRevLett.123.103202

First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics

Min Chen and Kenneth Lopata

J. Chem. Theory Comput., 2020, 16, 4470
DOI: 10.1021/acs.jctc.0c00122

First-principles study of the electronic stopping power of Zn for protons

Xu-Dong Zhao, Fei Mao, Shi-Ming Li, Guo-Dong Cheng, Bing-Sheng Li, Hong Mao, Feng Wang and Feng-Shou Zhang

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2022, 519, 28
DOI: 10.1016/j.nimb.2022.03.010

Johannes Flick and Prineha Narang

Phys. Rev. Lett., 2018, 121
DOI: 10.1103/PhysRevLett.121.113002

Enhanced DFT predictions of the structural and optoelectronic properties of MoTe2 for high performance photodetection: Application to GW-based functionals and Hubbard U and V corrections

Shehu Aminu Yamusa, Amiruddin Shaari, Norah A.M. Alsaif, Najeh Rekik, G. Lakshminarayana, Ibrahim Isah, Magaji Ismail and Razif Razali

Chemical Physics, 2023, 573, 112018
DOI: 10.1016/j.chemphys.2023.112018

Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation

Chao Lian, Shi-Qi Hu, Meng-Xue Guan and Sheng Meng

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5036543

Quantum plasmonic nanoantennas

Jamie M. Fitzgerald, Sam Azadi and Vincenzo Giannini

Phys. Rev. B, 2017, 95
DOI: 10.1103/PhysRevB.95.235414

Real‐space grid representation of momentum and kinetic energy operators for electronic structure calculations

Domenico Ninno, Giovanni Cantele and Fabio Trani

J Comput Chem, 2018, 39, 1406
DOI: 10.1002/jcc.25208

Tensor decompositions for the bubbles and cube numerical framework

Eelis Solala, Pauli Parkkinen and Dage Sundholm

Computer Physics Communications, 2018, 232, 98
DOI: 10.1016/j.cpc.2018.05.016

Linear response time-dependent density functional theory without unoccupied states: The Kohn-Sham-Sternheimer scheme revisited

Fabian Hofmann, Ingo Schelter and Stephan Kümmel

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5030652

Disentangling multipole contributions to collective excitations in fullerenes

M. Schüler, J. Berakdar and Y. Pavlyukh

Phys. Rev. A, 2015, 92
DOI: 10.1103/PhysRevA.92.021403

Fundamental gaps of quantum dots on the cheap

Alberto Guandalini, Carlo A. Rozzi, Esa Räsänen and Stefano Pittalis

Phys. Rev. B, 2019, 99
DOI: 10.1103/PhysRevB.99.125140

Ultrafast switching of persistent electron and hole ring currents in a molecule

Tennesse Joyce and Agnieszka Jaron

Phys. Rev. A, 2023, 108
DOI: 10.1103/PhysRevA.108.053114

Are There Universal Signatures of Topological Phases in High-Harmonic Generation? Probably Not.

Ofer Neufeld, Nicolas Tancogne-Dejean, Hannes Hübener, Umberto De Giovannini and Angel Rubio

Phys. Rev. X, 2023, 13
DOI: 10.1103/PhysRevX.13.031011

Real-Time Time-Dependent Electronic Structure Theory

Xiaosong Li, Niranjan Govind, Christine Isborn, A. Eugene DePrince and Kenneth Lopata

Chem. Rev., 2020, 120, 9951
DOI: 10.1021/acs.chemrev.0c00223

Development of formalisms based on locally coupled open subsystems for calculations in molecular electronic structure and dynamics

Martín A. Mosquera, Leighton O. Jones, Mark A. Ratner and George C. Schatz

Phys. Rev. A, 2018, 98
DOI: 10.1103/PhysRevA.98.062505

Attosecond screening dynamics mediated by electron localization in transition metals

M. Volkov, S. A. Sato, F. Schlaepfer, L. Kasmi, N. Hartmann, M. Lucchini, L. Gallmann, A. Rubio and U. Keller

Nat. Phys., 2019, 15, 1145
DOI: 10.1038/s41567-019-0602-9

Solid state–like high harmonic generation from cluster molecules with rotational periodicities

Yigeng Peng, Tong Wu, Guanglu Yuan, Lihan Chi, Shicheng Jiang, Konstantin Dorfman, Chao Yu and Ruifeng Lu

Sci. Adv., 2023, 9
DOI: 10.1126/sciadv.add6810

Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and Its Cation

Katherine R. Herperger, Jannis Krumland and Caterina Cocchi

J. Phys. Chem. A, 2021, 125, 9619
DOI: 10.1021/acs.jpca.1c06538

Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses

Peize Lin, Xinguo Ren, Xiaohui Liu and Lixin He

WIREs Comput Mol Sci, 2024, 14
DOI: 10.1002/wcms.1687

Minimum structure of high-order harmonic spectrum from molecular multi-orbital effects involving inner-shell orbitals

Ting-Ting Fu, Shu-Shan Zhou, Ji-Gen Chen, Jun Wang, Fu-Ming Guo and Yu-Jun Yang

Opt. Express, 2023, 31, 30171
DOI: 10.1364/OE.495031

Strong-field ionization with few-cycle, midinfrared laser pulses inducing a localized ionization followed by long-lasting charge migration in halogenated organic molecules

Kyle A. Hamer, François Mauger, Kenneth Lopata, Kenneth J. Schafer and Mette B. Gaarde

Phys. Rev. A, 2025, 111
DOI: 10.1103/PhysRevA.111.L011101

Plasmon-Induced Ultrafast Hydrogen Production in Liquid Water

Lei Yan, Jiyu Xu, Fangwei Wang and Sheng Meng

J. Phys. Chem. Lett., 2018, 9, 63
DOI: 10.1021/acs.jpclett.7b02957

Manipulation of the high-order harmonic generation in monolayer hexagonal boron nitride by two-color laser field

Xiao-Shuang Kong, Hao Liang, Xiao-Yuan Wu, Lei Geng, Wan-Dong Yu and Liang-You Peng

The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0076821

OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources

Zhikun Wu, Honghui Shang, Yangjun Wu, Zhongcheng Zhang, Ying Liu, Yuyang Zhang, Yucheng Ouyang, Huimin Cui and Xiaobing Feng

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1156891

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

Johannes Flick and Prineha Narang

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0021033

Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy

Masato Takenaka, Tetsuya Taketsugu and Takeshi Iwasa

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0034933

Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules

Gabriel Gil, Giulia Dall’Osto and Stefano Corni

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0260641

Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework

Gabriel A. Gerez S, Roberto Di Remigio Eikås, Stig Rune Jensen, Magnar Bjørgve and Luca Frediani

J. Chem. Theory Comput., 2023, 19, 1986
DOI: 10.1021/acs.jctc.2c01098

High-Repetition-Rate Attosecond Extreme Ultraviolet Beamlines at ELI ALPS for Studying Ultrafast Phenomena

Mojtaba Shirozhan, Sudipta Mondal, Tímea Grósz, Balázs Nagyillés, Balázs Farkas, Arjun Nayak, Naveed Ahmed, Indranuj Dey, Shivani Choudhary De Marco, Kwinten Nelissen, Miklos Kiss, Lénárd Gulyás Oldal, Tamás Csizmadia, Zoltán Filus, Massimo De Marco, Saibabu Madas, Mousumi Upadhyay Kahaly, Dimitris Charalambidis, Paraskevas Tzallas, Elisa Appi, Robin Weissenbilder, P. Eng-Johnsson, Anne L’Huillier, Zsolt Diveki, Balázs Major, Katalin Varjú and Subhendu Kahaly

Ultrafast Sci, 2024, 4
DOI: 10.34133/ultrafastscience.0067

Circularly polarized attosecond light generation from OCS molecules irradiated by the combination of linear polarized infrared and orthogonal terahertz fields

Ting-Ting Fu, Fu-Ming Guo, Shu-Shan Zhou, Yue Qiao, Xin-Yu Wang, Ji-Gen Chen, Jun Wang and Yu-Jun Yang

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0167522

Real-Time Simulation of Ultrafast Electronic Dynamics of Nanoscale Systems Involving an Organic Molecule and a Nanoparticle Dimer

Xunkun Huang and WanZhen Liang

J. Phys. Chem. Lett., 2024, 15, 6592
DOI: 10.1021/acs.jpclett.4c01337

Generation of the isolated highly elliptically polarized attosecond pulse using the polarization gating technique: TDDFT approach

Ahmad Reza madhani, Elnaz Irani and Mohammad Monfared

Opt. Express, 2023, 31, 18430
DOI: 10.1364/OE.488842

Anisotropy Effects on the Plasmonic Response of Nanoparticle Dimers

Alejandro Varas, Pablo García-González, F. J. García-Vidal and Angel Rubio

J. Phys. Chem. Lett., 2015, 6, 1891
DOI: 10.1021/acs.jpclett.5b00573

First-principles study of electron dynamics of MoS2 under femtosecond laser irradiation from deep ultraviolet to near-infrared wavelengths

Huimin Qi, Jinshi Wang, Zongwei Xu and Fengzhou Fang

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0232520

Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems

Joaquim Jornet-Somoza and Irina Lebedeva

J. Chem. Theory Comput., 2019, 15, 3743
DOI: 10.1021/acs.jctc.9b00209

Generation of elliptically polarized attosecond pulse trains from asymmetric planar molecules driven by linearly polarized laser fields

Siyang Wang and Weiwei Yu

Chemical Physics Letters, 2025, 876, 142270
DOI: 10.1016/j.cplett.2025.142270

Multidimensional molecular high-harmonic spectroscopy: A road map for charge migration studies

Daniel R. Tuthill, François Mauger, Timothy D. Scarborough, Robert R. Jones, Mette B. Gaarde, Kenneth Lopata, Kenneth J. Schafer and Louis F. DiMauro

Journal of Molecular Spectroscopy, 2020, 372, 111353
DOI: 10.1016/j.jms.2020.111353

Probing ultrafast electron correlations in high harmonic generation

Ofer Neufeld and Oren Cohen

Phys. Rev. Research, 2020, 2
DOI: 10.1103/PhysRevResearch.2.033037

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

Swarnava Ghosh and Phanish Suryanarayana

Computer Physics Communications, 2017, 212, 189
DOI: 10.1016/j.cpc.2016.09.020

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

Pedro Borlido, Jan Doumont, Fabien Tran, Miguel A. L. Marques and Silvana Botti

J. Chem. Theory Comput., 2020, 16, 3620
DOI: 10.1021/acs.jctc.0c00214

Comment on “Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation”

Ofer Neufeld, Nicolas Tancogne-Dejean and Angel Rubio

Phys. Rev. A, 2022, 105
DOI: 10.1103/PhysRevA.105.047101

Evaluation of Diffuse Basis Sets for Simulations of Strong Field Ionization Using Time-Dependent Configuration Interaction with a Complex Absorbing Potential

Andrew S. Durden and H. Bernhard Schlegel

J. Phys. Chem. A, 2025, 129, 3353
DOI: 10.1021/acs.jpca.5c00195

High-order harmonic generation of 1-nonene under linearly polarized laser pulses

Shu-Shan Zhou, Wen-Di Lan, Ji-Gen Chen, Jun Wang, Fu-Ming Guo and Yu-Jun Yang

Phys. Rev. A, 2022, 106
DOI: 10.1103/PhysRevA.106.023510

Large-scale GW calculations on pre-exascale HPC systems

Mauro Del Ben, Felipe H. da Jornada, Andrew Canning, Nathan Wichmann, Karthik Raman, Ruchira Sasanka, Chao Yang, Steven G. Louie and Jack Deslippe

Computer Physics Communications, 2019, 235, 187
DOI: 10.1016/j.cpc.2018.09.003

Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved

Davood B. Dar, Anna Baranova and Neepa T. Maitra

Phys. Rev. Lett., 2024, 133
DOI: 10.1103/PhysRevLett.133.096401

Numerical Calculations of Electric Response Properties Using the Bubbles and Cube Framework

Eelis Solala, Wen-Hua Xu, Pauli Parkkinen and Dage Sundholm

J. Phys. Chem. A, 2025, 129, 3368
DOI: 10.1021/acs.jpca.5c00849

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

Johannes Flick, Christian Schäfer, Michael Ruggenthaler, Heiko Appel and Angel Rubio

ACS Photonics, 2018, 5, 992
DOI: 10.1021/acsphotonics.7b01279

Recent developments in libxc — A comprehensive library of functionals for density functional theory

Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira and Miguel A.L. Marques

SoftwareX, 2018, 7, 1
DOI: 10.1016/j.softx.2017.11.002

Study on the electron dynamics of MoS2 under ultraviolet femtosecond laser irradiation

Huimin Qi and Jinshi Wang

Procedia CIRP, 2025, 132, 31
DOI: 10.1016/j.procir.2025.01.006

Real-Time Evolution of the Electron Clouds of Transition Metal Ions: Possible Electron-Pairing Medium in Unconventional High-Temperature Superconductors

Tiege Zhou, Min Wang, Xiaoguang Luo and Xu Zhang

J Supercond Nov Magn, 2019, 32, 2711
DOI: 10.1007/s10948-019-05205-6

Plasmon-Mediated Hydrogen Dissociation with Symmetry Tunability

Axin Guo, Yirui Lu, Yuhui Song, Yifei Cao, Ruhai Du, Jinping Li, Zhengkun Fu, Lei Yan and Zhenglong Zhang

J. Phys. Chem. Lett., 2023, 14, 5748
DOI: 10.1021/acs.jpclett.3c01146

Electronic stopping power from time-dependent density-functional theory in Gaussian basis

Ivan Maliyov, Jean-Paul Crocombette and Fabien Bruneval

Eur. Phys. J. B, 2018, 91
DOI: 10.1140/epjb/e2018-90289-y

Modeling the electronic structure of organic materials: a solid-state physicist’s perspective

Caterina Cocchi, Michele Guerrini, Jannis Krumland, Ngoc Trung Nguyen and Ana M Valencia

J. Phys. Mater., 2023, 6, 012001
DOI: 10.1088/2515-7639/aca935

Influences of core-electron excitation and charge-polarization effect on the electronic stopping of Fe for Fe projectiles

Xu-Dong Zhao, Fei Mao and Huiqiu Deng

Phys. Rev. A, 2024, 110
DOI: 10.1103/PhysRevA.110.062825

Simulations of Attosecond Metallization in Quartz and Diamond Probed with Inner-Shell Transient Absorption Spectroscopy

Lucas Kurkowski, Adonay Sissay, Mengqi Yang, Alexander Meyer and Kenneth Lopata

J. Phys. Chem. A, 2025, 129, 650
DOI: 10.1021/acs.jpca.4c05137

Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

Christopher Shepard, Ruiyi Zhou, Dillon C. Yost, Yi Yao and Yosuke Kanai

The Journal of Chemical Physics, 2021, 155
DOI: 10.1063/5.0057587

Field-dependent electrical properties of carbon nanotubes from first-principles: negative differential conductance, current oscillations and molecular sensing

Jaime Silva, Bruce F Milne and Fernando Nogueira

J. Phys.: Condens. Matter, 2020, 32, 135502
DOI: 10.1088/1361-648X/ab5f47

Tunneling displacement of electron-hole pairs in high-order harmonic generation for monolayer hexagonal boron nitride

Fulong Dong, Jiayu Yan and Xinru Song

Phys. Rev. A, 2024, 110
DOI: 10.1103/PhysRevA.110.043104

Ultrafast dynamical Lifshitz transition

Samuel Beaulieu, Shuo Dong, Nicolas Tancogne-Dejean, Maciej Dendzik, Tommaso Pincelli, Julian Maklar, R. Patrick Xian, Michael A. Sentef, Martin Wolf, Angel Rubio, Laurenz Rettig and Ralph Ernstorfer

Sci. Adv., 2021, 7
DOI: 10.1126/sciadv.abd9275

First-Principles Simulations of Biological Molecules Subjected to Ionizing Radiation

Karwan Ali Omar, Karim Hasnaoui and Aurélien de la Lande

Annu. Rev. Phys. Chem., 2021, 72, 445
DOI: 10.1146/annurev-physchem-101419-013639

Implementation of time-dependent Hartree–Fock in real space

Uday Panta and David A Strubbe

Electron. Struct., 2024, 6, 045004
DOI: 10.1088/2516-1075/ad899a

Generation of single isolated attosecond pulse from a monolayer hexagonal boron nitride using a polarization gating technique

A.M. Koushki

Optics Communications, 2020, 466, 125679
DOI: 10.1016/j.optcom.2020.125679

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

Sambit Das and Vikram Gavini

Phys. Rev. B, 2023, 107
DOI: 10.1103/PhysRevB.107.125133

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

Philipp Wopperer, Umberto De Giovannini and Angel Rubio

Eur. Phys. J. B, 2017, 90
DOI: 10.1140/epjb/e2017-70548-3

First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

Diogo A.F. Almeida, Micael J.T. Oliveira and Bruce F. Milne

Computational and Theoretical Chemistry, 2021, 1204, 113372
DOI: 10.1016/j.comptc.2021.113372

Time-Dependent Density-Functional Theory for Determining the Electron-Capture Cross Section for Protons Impacting on Atoms and Molecules

Jhaison C. de Faria, João Santiago, Ziad Francis and Mario A. Bernal

J. Phys. Chem. A, 2023, 127, 2453
DOI: 10.1021/acs.jpca.2c08213

Light-Induced Charge Transfer from Transition-Metal-Doped Aluminum Clusters to Carbon Dioxide

Alexandra Göbel, Angel Rubio and Johannes Lischner

J. Phys. Chem. A, 2021, 125, 5878
DOI: 10.1021/acs.jpca.1c02621

Study on electron response to near-infrared, ultraviolet and extreme ultraviolet femtosecond laser by first-principle

Huimin Qi, Jinshi Wang and Fengzhou Fang

Optics & Laser Technology, 2024, 171, 110396
DOI: 10.1016/j.optlastec.2023.110396

Radiation Damage in XFEL: Case study from the oxygen-evolving complex of Photosystem II

Muhamed Amin, Ashraf Badawi and S. S. Obayya

Sci Rep, 2016, 6
DOI: 10.1038/srep36492

Higher harmonic generation from bilayer nanostructures assisted by electron backscattering

Chao Yu, Shicheng Jiang, Tong Wu, Guanglu Yuan, Yigeng Peng, Cheng Jin and Ruifeng Lu

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.241407

Optical properties and exciton transfer between N-heterocyclic carbene iridium(III) complexes for blue light-emitting diode applications from first principles

Irina V. Lebedeva and Joaquim Jornet-Somoza

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0193161

Quantum mechanics in an evolving Hilbert space

Emilio Artacho and David D. O'Regan

Phys. Rev. B, 2017, 95
DOI: 10.1103/PhysRevB.95.115155

qocttools: A program for quantum optimal control calculations

Alberto Castro

Computer Physics Communications, 2024, 295, 108983
DOI: 10.1016/j.cpc.2023.108983

Transient non-linear optics of diamond under ultrashort excitation pulses

Ali Kazempour, Toktam Morshedloo and Feng Wang

Appl. Phys. A, 2021, 127
DOI: 10.1007/s00339-020-04104-1

Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism

Jaime Silva, Bruce F. Milne and Fernando Nogueira

J. Phys. Chem. A, 2018, 122, 5666
DOI: 10.1021/acs.jpca.8b03676

Photoionization and transient Wannier-Stark ladder in silicon: First-principles simulations versus Keldysh theory

Thibault J.-Y. Derrien, Nicolas Tancogne-Dejean, Vladimir P. Zhukov, Heiko Appel, Angel Rubio and Nadezhda M. Bulgakova

Phys. Rev. B, 2021, 104
DOI: 10.1103/PhysRevB.104.L241201

The atomic simulation environment—a Python library for working with atoms

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, Eric D Hermes, Paul C Jennings, Peter Bjerre Jensen, James Kermode, John R Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian S Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng and Karsten W Jacobsen

J. Phys.: Condens. Matter, 2017, 29, 273002
DOI: 10.1088/1361-648X/aa680e

Ultrafast transient absorption spectroscopy of the charge-transfer insulator NiO: Beyond the dynamical Franz-Keldysh effect

Nicolas Tancogne-Dejean, Michael A. Sentef and Angel Rubio

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.115106

Programmable hyperbolic polaritons in van der Waals semiconductors

A. J. Sternbach, S. H. Chae, S. Latini, A. A. Rikhter, Y. Shao, B. Li, D. Rhodes, B. Kim, P. J. Schuck, X. Xu, X.-Y. Zhu, R. D. Averitt, J. Hone, M. M. Fogler, A. Rubio and D. N. Basov

Science, 2021, 371, 617
DOI: 10.1126/science.abe9163

Quantum correlation of electron and ion energy in the dissociative strong-field ionization of H2

A. Geyer, O. Neufeld, D. Trabert, U. De Giovannini, M. Hofmann, N. Anders, L. Sarkadi, M. S. Schöffler, L. Ph. H. Schmidt, A. Rubio, T. Jahnke, M. Kunitski and S. Eckart

Phys. Rev. Research, 2023, 5
DOI: 10.1103/PhysRevResearch.5.013123

Femtosecond Quantum Dynamics of Excited-State Evolution of Halide Perovskites: Quantum Chaos of Molecular Cations

Yeonghun Lee, Hyungjun Kim, Ki-Ha Hong and Kyeongjae Cho

J. Phys. Chem. C, 2021, 125, 10676
DOI: 10.1021/acs.jpcc.1c01439

Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions

Xuanchen Dong, Ming Wang, Qi He, Anqi She and Yanhua Dong

J Mol Model, 2020, 26
DOI: 10.1007/s00894-020-04561-8

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden and Angel Rubio

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/1.5142502

Space-Filling Curves for Real-Space Electronic Structure Calculations

Kai-Hsin Liou, Ariel Biller, Leeor Kronik and James R. Chelikowsky

J. Chem. Theory Comput., 2021, 17, 4039
DOI: 10.1021/acs.jctc.1c00237

Creating stable Floquet–Weyl semimetals by laser-driving of 3D Dirac materials

Hannes Hübener, Michael A. Sentef, Umberto De Giovannini, Alexander F. Kemper and Angel Rubio

Nat Commun, 2017, 8
DOI: 10.1038/ncomms13940

On the achievement of high fidelity and scalability for large‐scale diagonalizations in grid‐based DFT simulations

Sunghwan Choi, Woo Youn Kim, Min Sun Yeom and Hoon Ryu

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25622

Strong-field ionization dynamics of asymmetric equilateral triatomic model molecules in circularly polarized laser fields

Matthias Paul and Stefanie Gräfe

Phys. Rev. A, 2019, 99
DOI: 10.1103/PhysRevA.99.053414

Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

Weibin Chu and Oleg V. Prezhdo

J. Phys. Chem. Lett., 2021, 12, 3082
DOI: 10.1021/acs.jpclett.0c03853

Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers

Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen and Dmytro Bykov

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1256510

Zooming in on Field Evaporation Behavior: A Time Depending Density Functional Theory Study

Kaustubh Kaluskar, Joaquin Peralta, Claudia Loyola, Scott Broderick and Krishna Rajan

Microsc Microanal, 2017, 23, 652
DOI: 10.1017/S1431927617003920

TB2J: A python package for computing magnetic interaction parameters

Xu He, Nicole Helbig, Matthieu J. Verstraete and Eric Bousquet

Computer Physics Communications, 2021, 264, 107938
DOI: 10.1016/j.cpc.2021.107938

A multilevel correction adaptive finite element method for Kohn–Sham equation

Guanghui Hu, Hehu Xie and Fei Xu

Journal of Computational Physics, 2018, 355, 436
DOI: 10.1016/j.jcp.2017.11.024

On the challenge to improve the density response with unusual gradient approximations

Julian Garhammer, Fabian Hofmann, Rickard Armiento and Stephan Kümmel

Eur. Phys. J. B, 2018, 91
DOI: 10.1140/epjb/e2018-90119-4

Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations

Sergey V. Levchenko and Matthias Scheffler

Computer Physics Communications, 2019, 237, 42
DOI: 10.1016/j.cpc.2018.11.004

Introducing an effective method for extending the high harmonic spectrum plateau from gas targets

Z Khodabandeh, M Monfared, M H Majles Ara and R Sadighi-Bonabi

J. Phys. B: At. Mol. Opt. Phys., 2021, 54, 045601
DOI: 10.1088/1361-6455/abdd4a

Gauge invariance of light-matter interactions in first-principle tight-binding models

Michael Schüler, Jacob A. Marks, Yuta Murakami, Chunjing Jia and Thomas P. Devereaux

Phys. Rev. B, 2021, 103
DOI: 10.1103/PhysRevB.103.155409

Recent advances in the ab initio theory of solid-state defect qubits

Ádám Gali

Nanophotonics, 2023, 12, 359
DOI: 10.1515/nanoph-2022-0723

Absorbing boundary conditions for the time-dependent Schrödinger-type equations inR3

Xiaojie Wu and Xiantao Li

Phys. Rev. E, 2020, 101
DOI: 10.1103/PhysRevE.101.013304

Coupled cluster theory on modern heterogeneous supercomputers

Hector H. Corzo, Andreas Erbs Hillers-Bendtsen, Ashleigh Barnes, Abdulrahman Y. Zamani, Filip Pawłowski, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen and Dmytro Bykov

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1154526

Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules

Jannis Krumland, Ana M. Valencia, Stefano Pittalis, Carlo A. Rozzi and Caterina Cocchi

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0008194

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

Florian Buchholz, Iris Theophilou, Soeren E. B. Nielsen, Michael Ruggenthaler and Angel Rubio

ACS Photonics, 2019, 6, 2694
DOI: 10.1021/acsphotonics.9b00648

Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications

René Jestädt, Michael Ruggenthaler, Micael J. T. Oliveira, Angel Rubio and Heiko Appel

Advances in Physics, 2019, 68, 225
DOI: 10.1080/00018732.2019.1695875

First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

Shunsuke A. Sato, Hannes Hübener, Angel Rubio and Umberto De Giovannini

Eur. Phys. J. B, 2018, 91
DOI: 10.1140/epjb/e2018-90108-7

Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory

Jeheon Woo, Seonghwan Kim and Woo Youn Kim

J. Phys. Chem. A, 2023, 127, 3883
DOI: 10.1021/acs.jpca.2c09111

MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries

Yuan Chen, Mahmut Sait Okyay and Bryan M. Wong

Computer Physics Communications, 2024, 302, 109248
DOI: 10.1016/j.cpc.2024.109248

Polarization-state-resolved high-harmonic spectroscopy of solids

N. Klemke, N. Tancogne-Dejean, G. M. Rossi, Y. Yang, F. Scheiba, R. E. Mainz, G. Di Sciacca, A. Rubio, F. X. Kärtner and O. D. Mücke

Nat Commun, 2019, 10
DOI: 10.1038/s41467-019-09328-1

Towards an integrated modeling of the plasma-solid interface

Michael Bonitz, Alexey Filinov, Jan-Willem Abraham, Karsten Balzer, Hanno Kählert, Eckhard Pehlke, Franz X. Bronold, Matthias Pamperin, Markus Becker, Dettlef Loffhagen and Holger Fehske

Front. Chem. Sci. Eng., 2019, 13, 201
DOI: 10.1007/s11705-019-1793-4

Time- and angle-resolved photoelectron spectroscopy of strong-field light-dressed solids: Prevalence of the adiabatic band picture

Ofer Neufeld, Wenwen Mao, Hannes Hübener, Nicolas Tancogne-Dejean, Shunsuke A. Sato, Umberto De Giovannini and Angel Rubio

Phys. Rev. Research, 2022, 4
DOI: 10.1103/PhysRevResearch.4.033101

Angular momentum transport with twisted exciton wave packets

Xiaoning Zang and Mark T. Lusk

Phys. Rev. B, 2017, 96
DOI: 10.1103/PhysRevB.96.155104

Selection rules of high-order-harmonic generation: Symmetries of molecules and laser fields

Xi Liu, Xiaosong Zhu, Liang Li, Yang Li, Qingbin Zhang, Pengfei Lan and Peixiang Lu

Phys. Rev. A, 2016, 94
DOI: 10.1103/PhysRevA.94.033410

Role of Core Electrons in Quantum Dynamics Using TDDFT

Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Damian A. Scherlis and Mariano C. Gonzalez Lebrero

J. Chem. Theory Comput., 2017, 13, 77
DOI: 10.1021/acs.jctc.6b00771

Preliminary study of neutron tomography performance tested by a standard specimen

S Wonglee, W Pornrungruengchok, T Chulapakorn, J Channuie, R Picha, T Liamsuwan and S Khaweerat

J. Phys.: Conf. Ser., 2019, 1285, 012038
DOI: 10.1088/1742-6596/1285/1/012038

Probing phonon dynamics with multidimensional high harmonic carrier-envelope-phase spectroscopy

Ofer Neufeld, Jin Zhang, Umberto De Giovannini, Hannes Hübener and Angel Rubio

Proc. Natl. Acad. Sci. U.S.A., 2022, 119
DOI: 10.1073/pnas.2204219119

On the calculation of the stress tensor in real-space Kohn-Sham density functional theory

Abhiraj Sharma and Phanish Suryanarayana

The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5057355

Controlling the multi-electron dynamics in the high harmonic spectrum from N2O molecule using TDDFT

M. Monfared, E. Irani and R. Sadighi-Bonabi

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5025155

Quantum Effects In Imaging Nano-Structures Using Photon-Induced Near-Field Electron Microscopy

Naglaa Etman, Afaf M. A. Said, Khaled S. R. Atia, Reem Sultan, Mohamed Farhat O. Hameed, Muhamed Amin and S. S. A. Obayya

Sci Rep, 2019, 9
DOI: 10.1038/s41598-019-42624-w

Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy

T. T. Gorman, T. D. Scarborough, P. M. Abanador, F. Mauger, D. Kiesewetter, P. Sándor, S. Khatri, K. Lopata, K. J. Schafer, P. Agostini, M. B. Gaarde and L. F. DiMauro

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5086036

Spectroscopy of atomic orbital sizes using bi-elliptical high-order harmonic generation

Eliyahu Bordo, Ofer Neufeld, Ofer Kfir, Avner Fleischer and Oren Cohen

Phys. Rev. A, 2019, 100
DOI: 10.1103/PhysRevA.100.043419

Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model

Xunkun Huang, Wenshu Zhang and WanZhen Liang

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0205845

Photoemission orbital tomography for excitons in organic molecules

C. S. Kern, A. Windischbacher and P. Puschnig

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.085132

Attosecond magnetization dynamics in non-magnetic materials driven by intense femtosecond lasers

Ofer Neufeld, Nicolas Tancogne-Dejean, Umberto De Giovannini, Hannes Hübener and Angel Rubio

npj Comput Mater, 2023, 9
DOI: 10.1038/s41524-023-00997-7

Open source molecular modeling

Somayeh Pirhadi, Jocelyn Sunseri and David Ryan Koes

Journal of Molecular Graphics and Modelling, 2016, 69, 127
DOI: 10.1016/j.jmgm.2016.07.008

Fukui Function and Fukui Potential for Solid-State Chemistry: Application to Surface Reactivity

Nicolás F. Barrera, Javiera Cabezas-Escares, Francisco Muñoz, Wilver A. Muriel, Tatiana Gómez, Mònica Calatayud and Carlos Cárdenas

J. Chem. Theory Comput., 2025, 21, 3187
DOI: 10.1021/acs.jctc.5c00086

Angle-dependent high-order harmonic generation in a topological phase transition of monolayer black phosphorous

Rui Qin and Zi-Yu Chen

Phys. Rev. A, 2024, 109
DOI: 10.1103/PhysRevA.109.043102

Role of intraband dynamics in the generation of circularly polarized high harmonics from solids

N. Klemke, O. D. Mücke, A. Rubio, F. X. Kärtner and N. Tancogne-Dejean

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.104308

Free-electron production from nucleotides upon collision with charged carbon ions

Adrian Bøgh Salo, Andreas Alberg–Fløjborg and Ilia A. Solov'yov

Phys. Rev. A, 2018, 98
DOI: 10.1103/PhysRevA.98.012702

Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme

Fabian Hofmann and Stephan Kümmel

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0023657

Dynamic Core Polarization in High Harmonic Generation from Solids: The Example of MgO Crystals

Liang Li, Yinfu Zhang, Pengfei Lan, Tengfei Huang, Xiaosong Zhu, Chunyang Zhai, Ke Yang, Lixin He, Qingbin Zhang, Wei Cao and Peixiang Lu

Phys. Rev. Lett., 2021, 126
DOI: 10.1103/PhysRevLett.126.187401

Theory of Plasmonic Hot-Carrier Generation and Relaxation

Yu Zhang

J. Phys. Chem. A, 2021, 125, 9201
DOI: 10.1021/acs.jpca.1c05837

Contribution of f -electron excitation to electronic stopping power of platinum for protons

Shi-Ming Li, Fei Mao, Xu-Dong Zhao, Wen-Qi Jin, Wen-Qi Zuo, Bing-Sheng Li, Feng Wang and Feng-Shou Zhang

Phys. Rev. B, 2022, 106
DOI: 10.1103/PhysRevB.106.014103

Plasmon-mediated photodecomposition of NH3 via intramolecular charge transfer

Yimin Zhang, Weite Meng, Daqiang Chen, Lili Zhang, Shunfang Li and Sheng Meng

Nano Res., 2022, 15, 3894
DOI: 10.1007/s12274-021-4021-8

Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials

Michael Schüler, Umberto De Giovannini, Hannes Hübener, Angel Rubio, Michael A. Sentef and Philipp Werner

Sci. Adv., 2020, 6
DOI: 10.1126/sciadv.aay2730

Indirect to Direct Charge Transfer Transition in Plasmon‐Enabled CO2 Photoreduction

Yimin Zhang, Lei Yan, Mengxue Guan, Daqiang Chen, Zhe Xu, Haizhong Guo, Shiqi Hu, Shengjie Zhang, Xinbao Liu, Zhengxiao Guo, Shunfang Li and Sheng Meng

Advanced Science, 2022, 9
DOI: 10.1002/advs.202102978

Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T

Bryan Kudisch, Margherita Maiuri, Luca Moretti, Maria B. Oviedo, Leon Wang, Daniel G. Oblinsky, Robert K. Prud’homme, Bryan M. Wong, Stephen A. McGill and Gregory D. Scholes

Proc. Natl. Acad. Sci. U.S.A., 2020, 117, 11289
DOI: 10.1073/pnas.1918148117

Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors

Weiwei Li, Ahmad Saleh, Manas Sharma, Christian Hünecke, Marek Sierka, Marcel Neuhaus, Lina Hedewig, Boris Bergues, Meshaal Alharbi, Hadi ALQahtani, Abdallah M. Azzeer, Stefanie Gräfe, Matthias F. Kling, Abdullah F. Alharbi and Zilong Wang

Advanced Optical Materials, 2023, 11
DOI: 10.1002/adom.202203070

Capturing Plasmon–Molecule Dynamics in Dye Monolayers on Metal Nanoparticles Using Classical Electrodynamics with Quantum Embedding

Holden T. Smith, Tony E. Karam, Louis H. Haber and Kenneth Lopata

J. Phys. Chem. C, 2017, 121, 16932
DOI: 10.1021/acs.jpcc.7b03440

Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

Qingchun Wang, Jingxiang Zou, Enhua Xu, Peter Pulay and Shuhua Li

J. Chem. Theory Comput., 2019, 15, 141
DOI: 10.1021/acs.jctc.8b00854

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang and Jin Zhao

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1411

Deep learning and density-functional theory

Kevin Ryczko, David A. Strubbe and Isaac Tamblyn

Phys. Rev. A, 2019, 100
DOI: 10.1103/PhysRevA.100.022512

Photoexcitation in Solids: First‐Principles Quantum Simulations by Real‐Time TDDFT

Chao Lian, Mengxue Guan, Shiqi Hu, Jin Zhang and Sheng Meng

Advcd Theory and Sims, 2018, 1
DOI: 10.1002/adts.201800055

LayerPCM: An implicit scheme for dielectric screening from layered substrates

Jannis Krumland, Gabriel Gil, Stefano Corni and Caterina Cocchi

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0050158

Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation

Xiaoning Zang, Ce Shang, Pengcheng Zhang, Yalei Zhu, Zhiyong Zhu and Udo Schwingenschlögl

Phys. Rev. A, 2021, 103
DOI: 10.1103/PhysRevA.103.043106

Machine learning the derivative discontinuity of density-functional theory

Johannes Gedeon, Jonathan Schmidt, Matthew J P Hodgson, Jack Wetherell, Carlos L Benavides-Riveros and Miguel A L Marques

Mach. Learn.: Sci. Technol., 2022, 3, 015011
DOI: 10.1088/2632-2153/ac3149

Real-time time dependent density functional theory with numerical atomic orbital basis set: methodology and applications

Guan Meng-Xue, Lian Chao and Meng Sheng

Acta Phys. Sin., 2018, 67, 120201
DOI: 10.7498/aps.67.20180487

Ultrafast control over chiral sum-frequency generation

Joshua Vogwell, Laura Rego, Olga Smirnova and David Ayuso

Sci. Adv., 2023, 9
DOI: 10.1126/sciadv.adj1429

Knee structure in the laser-intensity dependence of harmonic generation for graphene

Fulong Dong and Jie Liu

Phys. Rev. A, 2022, 106
DOI: 10.1103/PhysRevA.106.043103

Real-time observation of a correlation-driven sub 3 fs charge migration in ionised adenine

Erik P. Månsson, Simone Latini, Fabio Covito, Vincent Wanie, Mara Galli, Enrico Perfetto, Gianluca Stefanucci, Hannes Hübener, Umberto De Giovannini, Mattea C. Castrovilli, Andrea Trabattoni, Fabio Frassetto, Luca Poletto, Jason B. Greenwood, François Légaré, Mauro Nisoli, Angel Rubio and Francesca Calegari

Commun Chem, 2021, 4
DOI: 10.1038/s42004-021-00510-5

Quantum description of a charged plasmonics nanowire dimer

Dan Xiang, Hong Zhang, Lorenzo Stella and Fan Yang

Phys. Rev. B, 2024, 109
DOI: 10.1103/PhysRevB.109.245407

Phonon-driven spin-Floquet magneto-valleytronics in MoS2

Dongbin Shin, Hannes Hübener, Umberto De Giovannini, Hosub Jin, Angel Rubio and Noejung Park

Nat Commun, 2018, 9
DOI: 10.1038/s41467-018-02918-5

Ultrafast Spin Dynamics and Photoinduced Insulator-to-Metal Transition in α-RuCl3

Jin Zhang, Nicolas Tancogne-Dejean, Lede Xian, Emil Viñas Boström, Martin Claassen, Dante M. Kennes and Angel Rubio

Nano Lett., 2023, 23, 8712
DOI: 10.1021/acs.nanolett.3c02668

Stability of the Dirac cone in artificial graphene formed in quantum wells: a computational many-electron study

Ilkka Kylänpää, Fulvio Berardi, Esa Räsänen, Pablo García-González, Carlo Andrea Rozzi and Angel Rubio

New J. Phys., 2016, 18, 083014
DOI: 10.1088/1367-2630/18/8/083014

Anomalously slow hot carrier cooling and insulator-to-metal transition in a photo-doped Mott insulator

Usama Choudhry, Jin Zhang, Kewen Huang, Emma Low, Yujie Quan, Basamat Shaheen, Ryan Gnabasik, Jiaqiang Yan, Angel Rubio, Kenneth S. Burch and Bolin Liao

Commun Phys, 2025, 8
DOI: 10.1038/s42005-025-02107-z

An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic field

Clemens Woywod, Susmita Roy, Kiran Sankar Maiti and Kenneth Ruud

Chemical Physics, 2018, 515, 299
DOI: 10.1016/j.chemphys.2018.09.025

Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes

E. Duverger and F. Picaud

J Mol Model, 2020, 26
DOI: 10.1007/s00894-020-04410-8

Accelerating materials discovery: combinatorial synthesis, high-throughput characterization, and computational advances

Khurram Shahzad, Andrei Ionut Mardare and Achim Walter Hassel

Science and Technology of Advanced Materials: Methods, 2024, 4
DOI: 10.1080/27660400.2023.2292486

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions

Yu Zhang, Tammie Nelson, Sergei Tretiak, Hua Guo and George C. Schatz

ACS Nano, 2018, 12, 8415
DOI: 10.1021/acsnano.8b03830

Quantum mechanical simulations of a carbon ion colliding with a biological target

Andreas Alberg-Fløjborg, Adrian Bøgh Salo and Ilia A Solov’yov

J. Phys. B: At. Mol. Opt. Phys., 2020, 53, 145202
DOI: 10.1088/1361-6455/ab8c56

Orientation-resolved Cooper-like minimum in high-order harmonic spectrum from asymmetric molecules

Qing-Yun Xu, Xi-Wang Liu, Xiao-Hong Song, Jin Chen and Wei-Feng Yang

Opt. Express, 2025, 33, 19004
DOI: 10.1364/OE.561146

Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics

Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner and Angel Rubio

Nat Commun, 2017, 8
DOI: 10.1038/s41467-017-00764-5

High-order harmonic generation from CH4 and CD4 molecules in the presence of a static electric field

A.M. Koushki and S. Sarikhani

Chemical Physics, 2021, 541, 111020
DOI: 10.1016/j.chemphys.2020.111020

A Spectral Algorithm for the Time-Dependent Kohn--Sham Equations: Accurately Treating External Potentials Based on Frozen Gaussian Approximations

Ricardo Delgadillo and Di Liu

SIAM J. Sci. Comput., 2020, 42, B656
DOI: 10.1137/19M1245104

Real-Space Methods for Ab Initio Modeling of Surfaces and Interfaces under External Potential Bias

Kartick Ramakrishnan, Gopalakrishnan Sai Gautam and Phani Motamarri

J. Chem. Theory Comput., 2025, 21, 7087
DOI: 10.1021/acs.jctc.5c00513

Large-scale ab initio simulation of light–matter interaction at the atomic scale in Fugaku

Yuta Hirokawa, Atsushi Yamada, Shunsuke Yamada, Masashi Noda, Mitsuharu Uemoto, Taisuke Boku and Kazuhiro Yabana

The International Journal of High Performance Computing Applications, 2022, 36, 182
DOI: 10.1177/10943420211065723

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

Edwin Posada, Félix Moncada and Andrés Reyes

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5012521

Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA

Jhaison C. de Faria, Ricardo Paupitz, Adri C. T. van Duin and Mario A. Bernal

J. Chem. Theory Comput., 2022, 18, 6463
DOI: 10.1021/acs.jctc.2c00756

Design of Linearly Substituted Fullerene Bis-Adducts with High Dielectric Constants Based on Theoretical Calculations

Fukashi Matsumoto, Shuhei Sumino, Toshiyuki Iwai and Takatoshi Ito

Bulletin of the Chemical Society of Japan, 2021, 94, 1833
DOI: 10.1246/bcsj.20210132

Electronic stopping power and electronic energy-loss mechanism for a low-energy ion in TiN under channeling conditions

Yan-Long Fu, Zhong-Zheng Tang, Wei Cheng, Jia-Yong Zhong and Feng-Shou Zhang

Phys. Rev. A, 2022, 105
DOI: 10.1103/PhysRevA.105.042818

Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid

Michele Guerrini, Jannis Krumland and Caterina Cocchi

Theor Chem Acc, 2023, 142
DOI: 10.1007/s00214-023-03036-2

Ab Initio Quantum-Mechanical Predictions of Semiconducting Photocathode Materials

Caterina Cocchi and Holger-Dietrich Saßnick

Micromachines, 2021, 12, 1002
DOI: 10.3390/mi12091002

Engineering and manipulating exciton wave packets

Xiaoning Zang, Simone Montangero, Lincoln D. Carr and Mark T. Lusk

Phys. Rev. B, 2017, 95
DOI: 10.1103/PhysRevB.95.195423

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Jaewook Kim, Sungwoo Kang, Jaechang Lim, Sang-Yeon Hwang and Woo Youn Kim

Computer Physics Communications, 2018, 230, 21
DOI: 10.1016/j.cpc.2018.04.010

Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell

Fabien Picaud, Eric Duverger, Louise Stauffer and Philippe Sonnet

Struct Chem, 2020, 31, 1935
DOI: 10.1007/s11224-020-01551-7

High-order harmonic generation of methane in an elliptically polarized field

Shu-Shan 书山 Zhou 周, Yu-Long 玉龙 Li 李, Zhi-Xue 志学 Zhao 赵, Man 满 Xing 幸, Nan 楠 Xu 许, Hao 浩 Wang 王, Jun 俊 Wang 王, Xi 曦 Zhao 赵 and Mu-Hong 木宏 Hu 胡

Chinese Phys. B, 2025, 34, 063202
DOI: 10.1088/1674-1056/adcb9d

Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory

Nikhil Kodali and Phani Motamarri

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.195129

High Magnetic Field Detunes Vibronic Resonances in Photosynthetic Light Harvesting

Margherita Maiuri, Maria B. Oviedo, Jacob C. Dean, Michael Bishop, Bryan Kudisch, Zi S. D. Toa, Bryan M. Wong, Stephen A. McGill and Gregory D. Scholes

J. Phys. Chem. Lett., 2018, 9, 5548
DOI: 10.1021/acs.jpclett.8b02748

Efficient attosecond pulse generation from WS2 semiconductor by tailoring the driving laser pulse

Amin Sadeghifaraz, Elnaz Irani and Mohammad Monfared

Optics Communications, 2022, 516, 128226
DOI: 10.1016/j.optcom.2022.128226

Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on the Fluctuation-Dissipation Theorem

Johannes Flick

Phys. Rev. Lett., 2022, 129
DOI: 10.1103/PhysRevLett.129.143201

Wavelength and intensity dependence of recollision-enhanced multielectron effects in high-order harmonic generation

Paul M. Abanador, François Mauger, Kenneth Lopata, Mette B. Gaarde and Kenneth J. Schafer

Phys. Rev. A, 2018, 97
DOI: 10.1103/PhysRevA.97.043414

From DFT to machine learning: recent approaches to materials science–a review

Gabriel R Schleder, Antonio C M Padilha, Carlos Mera Acosta, Marcio Costa and Adalberto Fazzio

J. Phys. Mater., 2019, 2, 032001
DOI: 10.1088/2515-7639/ab084b

Ab initio simulation of laser-induced electronic and vibrational coherence

Jannis Krumland, Matheus Jacobs and Caterina Cocchi

Phys. Rev. B, 2022, 106
DOI: 10.1103/PhysRevB.106.144304

Theory and applications of attosecond transient absorption spectroscopy: From atoms to solids

Ennan Cui and Difa 地发 Ye 叶

Chinese Phys. B, 2025, 34, 073201
DOI: 10.1088/1674-1056/add1ba

First-principles study of the electronic stopping power of indium for protons and He ions

Shi-Ming Li, Fei Mao, Xu-Dong Zhao, Bing-Sheng Li, Wen-Qi Jin, Wen-Qi Zuo, Feng Wang and Feng-Shou Zhang

Phys. Rev. B, 2021, 104
DOI: 10.1103/PhysRevB.104.214104

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

Matheus Jacobs, Jannis Krumland, Ana M. Valencia, Haiyuan Wang, Mariana Rossi and Caterina Cocchi

Advances in Physics: X, 2020, 5, 1749883
DOI: 10.1080/23746149.2020.1749883

Electronic stopping power of magnesium including inner-electron excitation

Wen-Qi Zuo, Fei Mao, Shi-Ming Li, Wen-Qi Jin, Rui-Da Chen, Ge-Ge Xiong, Cong-Zhang Gao, Feng Wang and Feng-Shou Zhang

Phys. Rev. A, 2023, 107
DOI: 10.1103/PhysRevA.107.012818

Opportunities for gas-phase science at short-wavelength free-electron lasers with undulator-based polarization control

Markus Ilchen, Enrico Allaria, Primož Rebernik Ribič, Heinz-Dieter Nuhn, Alberto Lutman, Evgeny Schneidmiller, Markus Tischer, Mikail Yurkov, Marco Calvi, Eduard Prat, Sven Reiche, Thomas Schmidt, Gianluca Aldo Geloni, Suren Karabekyan, Jiawei Yan, Svitozar Serkez, Zhangfeng Gao, Bangjie Deng, Chao Feng, Haixiao Deng, Wolfram Helml, Lars Funke, Mats Larsson, Vitali Zhaunerchyk, Michael Meyer, Tommaso Mazza, Till Jahnke, Reinhard Dörner, Francesca Calegari, Olga Smirnova, Caterina Vozzi, Giovanni De Ninno, Jonas Wätzel, Jamal Berakdar, Sadia Bari, Lucas Schwob, Jérémy R. Rouxel, Shaul Mukamel, Klaus Bartschat, Kathryn Hamilton, Luca Argenti, Nicolas Douguet, Nikolay M. Novikovskiy, Philipp V. Demekhin and Peter Walter

Phys. Rev. Research, 2025, 7
DOI: 10.1103/PhysRevResearch.7.011001

Strain effects on high-harmonic generation in monolayer hexagonal boron nitride

Xiao-Shuang Kong, Xiao-Yuan Wu , Lei Geng and Wan-Dong Yu

Front. Phys., 2022, 10
DOI: 10.3389/fphy.2022.1032671

DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

Phani Motamarri, Sambit Das, Shiva Rudraraju, Krishnendu Ghosh, Denis Davydov and Vikram Gavini

Computer Physics Communications, 2020, 246, 106853
DOI: 10.1016/j.cpc.2019.07.016

Molecular Assembly-Induced Charge Transfer for Programmable Functionalities

Zhuolei Zhang, Huashan Li, Zhipu Luo, Shuquan Chang, Zheng Li, Mengmeng Guan, Ziyao Zhou, Ming Liu, Jeffrey C. Grossman and Shenqiang Ren

Chem. Mater., 2017, 29, 9851
DOI: 10.1021/acs.chemmater.7b04357

Real-space solution to the electronic structure problem for nearly a million electrons

Mehmet Dogan, Kai-Hsin Liou and James R. Chelikowsky

The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0150864

High-harmonic generation from few-layer hexagonal boron nitride: Evolution from monolayer to bulk response

Guillaume Le Breton, Angel Rubio and Nicolas Tancogne-Dejean

Phys. Rev. B, 2018, 98
DOI: 10.1103/PhysRevB.98.165308

Molecular high-order harmonic generation by counter-rotating elliptically polarized intense pulses

Haocheng Lu, Fangshu Li, Na Li, Ya Bai and Peng Liu

J. Phys. B: At. Mol. Opt. Phys., 2021, 54, 174003
DOI: 10.1088/1361-6455/ac2813

Atomic-like high-harmonic generation from two-dimensional materials

Nicolas Tancogne-Dejean and Angel Rubio

Sci. Adv., 2018, 4
DOI: 10.1126/sciadv.aao5207

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

C.D. Pemmaraju, F.D. Vila, J.J. Kas, S.A. Sato, J.J. Rehr, K. Yabana and David Prendergast

Computer Physics Communications, 2018, 226, 30
DOI: 10.1016/j.cpc.2018.01.013

Ab initio real-time quantum dynamics of charge carriers in momentum space

Zhenfa Zheng, Yongliang Shi, Jin-Jian Zhou, Oleg V. Prezhdo, Qijing Zheng and Jin Zhao

Nat Comput Sci, 2023, 3, 532
DOI: 10.1038/s43588-023-00456-9

Many-core acceleration of the first-principles all-electron quantum perturbation calculations

Honghui Shang, Xiaohui Duan, Fang Li, Libo Zhang, Zhiqian Xu, Kan Liu, Haiwen Luo, Yingrui Ji, Wenxuan Zhao, Wei Xue, Li Chen and Yunquan Zhang

Computer Physics Communications, 2021, 267, 108045
DOI: 10.1016/j.cpc.2021.108045

Transition of the generation mechanism of high-order harmonics in an extended neon system

Jingli Gao, Difa Ye, Jie Liu and Wei Kang

Matter and Radiation at Extremes, 2022, 7
DOI: 10.1063/5.0085861

Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure

Michael Lindsey and Sandeep Sharma

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0232181

Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence

J. Mattiat and S. Luber

Chemical Physics, 2019, 527, 110464
DOI: 10.1016/j.chemphys.2019.110464

Femtosecond dynamics of correlated many-body states in C60fullerenes

Sergey Usenko, Michael Schüler, Armin Azima, Markus Jakob, Leslie L Lazzarino, Yaroslav Pavlyukh, Andreas Przystawik, Markus Drescher, Tim Laarmann and Jamal Berakdar

New J. Phys., 2016, 18, 113055
DOI: 10.1088/1367-2630/18/11/113055

Ellipticity of the harmonic emission from graphene irradiated by a linearly polarized laser

Fulong Dong, Qinzhi Xia and Jie Liu

Phys. Rev. A, 2021, 104
DOI: 10.1103/PhysRevA.104.033119

The virtual atomic and molecular data centre (VAMDC) consortium

M L Dubernet, B K Antony, Y A Ba, Yu L Babikov, K Bartschat, V Boudon, B J Braams, H-K Chung, F Daniel, F Delahaye, G Del Zanna, J de Urquijo, M S Dimitrijević, A Domaracka, M Doronin, B J Drouin, C P Endres, A Z Fazliev, S V Gagarin, I E Gordon, P Gratier, U Heiter, C Hill, D Jevremović, C Joblin, A Kasprzak, E Krishnakumar, G Leto, P A Loboda, T Louge, S Maclot, B P Marinković, A Markwick, T Marquart, H E Mason, N J Mason, C Mendoza, A A Mihajlov, T J Millar, N Moreau, G Mulas, Yu Pakhomov, P Palmeri, S Pancheshnyi, V I Perevalov, N Piskunov, J Postler, P Quinet, E Quintas-Sánchez, Yu Ralchenko, Y-J Rhee, G Rixon, L S Rothman, E Roueff, T Ryabchikova, S Sahal-Bréchot, P Scheier, S Schlemmer, B Schmitt, E Stempels, S Tashkun, J Tennyson, Vl G Tyuterev, V Vujčić, V Wakelam, N A Walton, O Zatsarinny, C J Zeippen and C M Zwölf

J. Phys. B: At. Mol. Opt. Phys., 2016, 49, 074003
DOI: 10.1088/0953-4075/49/7/074003

Performance prediction of parallel applications: a systematic literature review

Jesus Flores-Contreras, Hector A. Duran-Limon, Arturo Chavoya and Sergio H. Almanza-Ruiz

J Supercomput, 2021, 77, 4014
DOI: 10.1007/s11227-020-03417-5

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Joshua J. Goings and Xiaosong Li

The Journal of Chemical Physics, 2016, 144
DOI: 10.1063/1.4953668

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Franco P. Bonafé, Bálint Aradi, Ben Hourahine, Carlos R. Medrano, Federico J. Hernández, Thomas Frauenheim and Cristián G. Sánchez

J. Chem. Theory Comput., 2020, 16, 4454
DOI: 10.1021/acs.jctc.9b01217

Studies of spuriously shifting resonances in time-dependent density functional theory

Kai Luo, Johanna I. Fuks and Neepa T. Maitra

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4955447

A real-time TDDFT scheme for strong-field interaction in Cartesian coordinate grid

Abhisek Ghosal and Amlan K. Roy

Chemical Physics Letters, 2022, 796, 139562
DOI: 10.1016/j.cplett.2022.139562

Dissociation limit in Kohn–Sham density functional theory

Sören Behr and Benedikt R. Graswald

Nonlinear Analysis, 2022, 215, 112633
DOI: 10.1016/j.na.2021.112633

Anomalous circular dichroism in high harmonic generation of stereoisomers with two chiral centers

Xiaosong Zhu, Xi Liu, Pengfei Lan, Dian Wang, Qingbin Zhang, Wei Li and Peixiang Lu

Opt. Express, 2016, 24, 24824
DOI: 10.1364/OE.24.024824

Detecting multiple chiral centers in chiral molecules with high harmonic generation

Ofer Neufeld, Omri Wengrowicz, Or Peleg, Angel Rubio and Oren Cohen

Opt. Express, 2022, 30, 3729
DOI: 10.1364/OE.445743

High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse

Shu-Shan Zhou, Yu-Jun Yang, Yang Yang, Ming-Yue Suo, Dong-Yuan Li, Yue Qiao, Hai-Ying Yuan, Wen-Di Lan and Mu-Hong Hu

Chinese Phys. B, 2023, 32, 013201
DOI: 10.1088/1674-1056/aca3a1

Time-dependent density functional theory with the orthogonal projector augmented wave method

Minh Nguyen, Tim Duong and Daniel Neuhauser

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0193343

Excitation effect of d electrons on the electronic energy loss of energetic protons colliding with a Zn atom

Xu-Dong Zhao, Fei Mao, Sheng-An Tang, Cong-Zhang Gao, Feng Wang and Feng-Shou Zhang

Phys. Rev. A, 2020, 101
DOI: 10.1103/PhysRevA.101.062705

High harmonic generation in AlN due to out-of-surface electron orbitals

J. Seres, E. Seres, C. Serrat and T. Schumm

OSA Continuum, 2021, 4, 47
DOI: 10.1364/OSAC.404942

Strong chiral dichroism and enantiopurification in above-threshold ionization with locally chiral light

Ofer Neufeld, Hannes Hübener, Angel Rubio and Umberto De Giovannini

Phys. Rev. Research, 2021, 3
DOI: 10.1103/PhysRevResearch.3.L032006

Resonant electron–phonon coupled responses to single-shot driver : Ab initio TDDFT study of diamond

Ali Kazempour and Noejung Park

Physica B: Condensed Matter, 2025, 710, 417202
DOI: 10.1016/j.physb.2025.417202

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

Yair Litman, Franco P. Bonafé, Alaa Akkoush, Heiko Appel and Mariana Rossi

J. Phys. Chem. Lett., 2023, 14, 6850
DOI: 10.1021/acs.jpclett.3c01216

Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems

Qiang Xu, Mauro Del Ben, Mahmut Sait Okyay, Min Choi, Khaled Z. Ibrahim and Bryan M. Wong

J. Chem. Theory Comput., 2023, 19, 7989
DOI: 10.1021/acs.jctc.3c00689