Themed collection Correlated electronic structure
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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Efficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00062E
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Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI
In this paper, we apply Tensor Product Selected Configuration Interaction (TPSCI) to a series of three molecular systems ranging in separability, one of which is the first application of TPSCI to an open-shell bimetallic system.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00049H
Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory
We develop a spinless formulation of AC0 based on the Dyall Hamiltonian and provide a detailed comparison between AC0 and NEVPT2 approaches.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00054D
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What can quantum information theory offer to quantum chemistry?
QIT offers a comprehensive toolbox for electron correlation analysis, and development of new methods for solving the electronic problem. QChem in turn provides a platform to realize quantum technology, and supplies the valuable resource of quantum entanglement in molecules.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00059E
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Challenges with relativistic GW calculations in solids and molecules
Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00043A
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Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz
We present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00060A
Quantum embedding for molecules using auxiliary particles – the ghost Gutzwiller Ansatz
In this work, we extend the ghost Gutzwiller (gGut) framework to strongly correlated molecules, for which it holds special promise.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00053F
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Rapidly convergent quantum Monte Carlo using a Chebyshev projector
We present a series of algorithmic changes that can be used to accelerate the MR-CCMC algorithm in particular and QMC algorithms in general.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00035H
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Classification and quantitative characterisation of the excited states of π-conjugated diradicals
A detailed classification scheme for the excited states of diradicals is presented highlighting the connections between the states of closed-shell and open-shell molecules.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00055B
Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques
Combining the transcorrelated method with adaptive quantum ansätze in the context of variational quantum imaginary time evolution significantly reduces the necessary circuit depth and width for performing accurate quantum chemistry using quantum computers.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00039K
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Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations
The use of overlapping atom-centered impurity fragments in recently-developed ab initio all-orbital DMFT, where all local orbitals within the impurity are treated with high-level quantum chemistry impurity solvers, is investigated.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00068D
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys., 158, 234107 (2023)].
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00033A
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Orbital optimisation in xTC transcorrelated methods
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00036F
On the notion of strong correlation in electronic structure theory
We aim not to define the term strong correlation once and for all, but to highlight one possibility that is both rigorously defined and physically transparent, and remains so in reference to molecules and quantum lattice models.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00066H
Cumulant Green's function methods for molecules
A detailed derivation of cumulant Green’s function methods is presented, and the performance of this scheme in describing outer-valence quasiparticle and satellite energies of molecular systems is explored.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00037D
Magnetic structure of a multiferroic compound: Cu2OCl2
Incommensurate magnetic structure of Cu2OCl2, determined by a CAS + DDCI evaluation of the magnetic low energy Hamiltonian, and a Monte-Carlo determination of its ground state.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00042K
Force and stress calculations with a neural-network wave function for solids
Accurate force and stress calculations for solids are achieved with a neural-network wavefunction.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00071D
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Tiled unitary product states for strongly correlated Hamiltonians
Numerical results demonstrate that highly accurate energies can be achieved with a compact quantum-compatible ansatz for both weak and strong correlation in the Hubbard model, and the repulsive pairing Hamiltonian.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00064A
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A perspective on the future of quantum chemical software: the example of the ORCA program package
In this contribution, the challenges associated with the long-term development of general-purpose quantum chemical software packages are discussed and illustrated with the example of the ORCA package.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00056K
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Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory
Local correlation allows accurate periodic CCSD(T) calculations to be efficiently performed for molecules on realistic surfaces with large basis sets, yielding accurate adsorption energies and vibrational frequencies.
Faraday Discuss., 2024, Advance Article
https://doi.org/10.1039/D4FD00041B
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Quantum chemistry, classical heuristics, and quantum advantage
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00141A
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Permutation Symmetry in Spin Adapted Many-Body Wave Functions
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00061G
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Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
Faraday Discuss., 2024, Accepted Manuscript
https://doi.org/10.1039/D4FD00051J
About this collection
We are delighted to share with you a selection of the papers associated with a Faraday Discussion on Correlated electronic structure. More information about the related event may be found here: http://rsc.li/structure-fd2024. Additional articles will be added to the collection as they are published. The final versions of all the articles presented and a record of the discussions will be published after the event.
In electronic structure for realistic systems, we are lucky that the equations governing the observable properties of molecules, materials and their reactions are known, from the nature of their interacting quantum-mechanical constituents. However, these equations are unfortunately insoluble in general, and their approximate, yet accurate and scalable numerical solution has long been sought after. Progress in this field holds the promise of widespread impact in the predictive computational determination of molecular properties, unique insight into reaction pathways and intermediates, the inverse design of materials, and much more.
The meeting will cover 4 main themes: Novel perturbative and variational methods for stronger correlations, Magnetism and spin physics, Stochastic and low-scaling approaches for quantitative accuracy and beyond ground states, Extended and condensed phase systems.
On behalf of the Scientific Committee, we hope you join us and participate in this exciting event, and that you enjoy these articles and the record of the discussion.