The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

E. J. Baerends, O. V. Gritsenko and R. van Meer

Phys. Chem. Chem. Phys., 2013, 15, 16408
DOI: 10.1039/c3cp52547c

Time-resolved impurity-invisibility in graphene nanoribbons

Riku Tuovinen, Michael A. Sentef, Claudia Gomes da Rocha and Mauro S. Ferreira

Nanoscale, 2019, 11, 12296
DOI: 10.1039/C9NR02738F

A not-so-steady state

Carsten Ullrich

Physics, 2010, 3
DOI: 10.1103/Physics.3.47

Derivative Discontinuity in the Strong-Interaction Limit of Density-Functional Theory

André Mirtschink, Michael Seidl and Paola Gori-Giorgi

Phys. Rev. Lett., 2013, 111
DOI: 10.1103/PhysRevLett.111.126402

The Influence of One-Electron Self-Interaction on d-Electrons

Tobias Schmidt and Stephan Kümmel

Computation, 2016, 4, 33
DOI: 10.3390/computation4030033

Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory

Feng Wang, Yugui Yao, Florent Calvayrac and Fengshou Zhang

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4962908

A theoretical study of Ar8+-acetylene collisions at 1.2 MeV: Ionization and dissociation dynamics

W. Yu, C.-Z. Gao, T. Jiang, Y. Zou, J.-G. Wang, Y. Wu and B. Wei

The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5082729

Charge-transfer (CT) orbitals for the one-electron description of CT excitations in a wide range of donor-acceptor separations

O.V. Gritsenko

Chemical Physics Letters, 2017, 667, 51
DOI: 10.1016/j.cplett.2016.11.034

A many-body approach to transport in quantum systems: from the transient regime to the stationary state

M Ridley, N W Talarico, D Karlsson, N Lo Gullo and R Tuovinen

J. Phys. A: Math. Theor., 2022, 55, 273001
DOI: 10.1088/1751-8121/ac7119

Exact Density-Functional Potentials for Time-Dependent Quasiparticles

J. D. Ramsden and R. W. Godby

Phys. Rev. Lett., 2012, 109
DOI: 10.1103/PhysRevLett.109.036402

Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory

Mateus B. P. Querne and Daniel Vieira

Braz J Phys, 2019, 49, 615
DOI: 10.1007/s13538-019-00691-4

Self-interaction correction schemes for non-collinear spin-density-functional theory

Nicolas Tancogne-Dejean, Martin Lüders and Carsten A. Ullrich

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0179087

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

Niklas Dittmann, Janine Splettstoesser and Nicole Helbig

Phys. Rev. Lett., 2018, 120
DOI: 10.1103/PhysRevLett.120.157701

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

Maria Hellgren and E. K. U. Gross

Phys. Rev. A, 2012, 85
DOI: 10.1103/PhysRevA.85.022514

Electronic transport in molecular junctions: The generalized Kadanoff–Baym ansatz with initial contact and correlations

Riku Tuovinen, Robert van Leeuwen, Enrico Perfetto and Gianluca Stefanucci

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0040685

Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory

T. Gál and P. Geerlings

The Journal of Chemical Physics, 2010, 133
DOI: 10.1063/1.3467898

Derivative of the Lieb definition for the energy functional of density-functional theory with respect to the particle number and the spin number

T. Gál and P. Geerlings

Phys. Rev. A, 2010, 81
DOI: 10.1103/PhysRevA.81.032512

Local density approximations from finite systems

M. T. Entwistle, M. J. P. Hodgson, J. Wetherell, B. Longstaff, J. D. Ramsden and R. W. Godby

Phys. Rev. B, 2016, 94
DOI: 10.1103/PhysRevB.94.205134

Dynamical self-stabilization of the Mott insulator: Time evolution of the density and entanglement entropy of out-of-equilibrium cold fermion gases

D. Karlsson, C. Verdozzi, M. M. Odashima and K. Capelle

EPL, 2011, 93, 23003
DOI: 10.1209/0295-5075/93/23003

Investigation of Self-Interaction Corrections for an Exactly Solvable Model System: Orbital Dependence and Electron Localization

Daniel Vieira and K. Capelle

J. Chem. Theory Comput., 2010, 6, 3319
DOI: 10.1021/ct100352r

Quantum mechanical study of the coupling of plasmon excitations to atomic-scale electron transport

Peng Song, Peter Nordlander and Shiwu Gao

The Journal of Chemical Physics, 2011, 134
DOI: 10.1063/1.3554420

Implementation of Orbital Functionals in the Context of Time-Dependent Density-Functional Theory

Flávia P. de Farias Guarezi and Daniel Vieira

Braz J Phys, 2020, 50, 699
DOI: 10.1007/s13538-020-00795-2