Themed collection Correlated electronic structure

35 items
Front/Back Matter

List of participants

From the themed collection: Correlated electronic structure
Front/Back Matter

Correction: Challenges with relativistic GW calculations in solids and molecules

From the themed collection: Correlated electronic structure
Front/Back Matter

Poster list

From the themed collection: Correlated electronic structure
Editorial

Preface

From the themed collection: Correlated electronic structure
Open Access Paper

Concluding remarks

A summary of the research themes covered during the 2024 Faraday Discussion on Correlated electronic structure and the author’s perspective on the challenges and open frontiers of the field.

Graphical abstract: Concluding remarks
From the themed collection: Correlated electronic structure
Open Access Paper

Multi-reference coupled cluster theory using the normal ordered exponential ansatz

We examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software.

Graphical abstract: Multi-reference coupled cluster theory using the normal ordered exponential ansatz
From the themed collection: Correlated electronic structure
Paper

Introducing electron correlation in solid-state calculations for superconducting states

The superconducting electron localization can be obtained from a common solid-state calculation, where correlation is introduced as a redistribution of electrons around the Fermi level. This is applied to two typical superconductors, H3S and LaH10.

Graphical abstract: Introducing electron correlation in solid-state calculations for superconducting states
From the themed collection: Correlated electronic structure
Open Access Paper

CO adsorption on Pt(111) studied by periodic coupled cluster theory

Application of periodic coupled-cluster theory for CO adsorption energies on the Pt(111) surface. The adsorption energy at the top site is mainly electrostatic, while at the fcc site it is correlation-based. This difference might account for the challenges DFT faces with the CO puzzle.

Graphical abstract: CO adsorption on Pt(111) studied by periodic coupled cluster theory
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Tiled unitary product states for strongly correlated Hamiltonians
From the themed collection: Correlated electronic structure
Open Access Paper

Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage

We describe the problems of quantum chemistry, the intuition behind classical heuristic methods used to solve them, a conjectured form of the classical complexity of quantum chemistry problems, and the subsequent opportunities for quantum advantage.

Graphical abstract: Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Rapidly convergent quantum Monte Carlo using a Chebyshev projector
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Classification and quantitative characterisation of the excited states of π-conjugated diradicals
From the themed collection: Correlated electronic structure
Paper

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)].

Graphical abstract: Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
From the themed collection: Correlated electronic structure
Open Access Paper

Permutation symmetry in spin-adapted many-body wave functions

We explore ways to reduce the factorial scaling of the site permutation space in polynuclear transition metal clusters, by combining permutation and point group symmetry arguments, and using commutation relations between the cumulative partial spin and the Hamiltonian operators.

Graphical abstract: Permutation symmetry in spin-adapted many-body wave functions
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: Quantum embedding for molecules using auxiliary particles – the ghost Gutzwiller Ansatz
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: What can quantum information theory offer to quantum chemistry?
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Orbital optimisation in xTC transcorrelated methods
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: On the notion of strong correlation in electronic structure theory
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: Force and stress calculations with a neural-network wave function for solids
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: Cumulant Green's function methods for molecules
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: A perspective on the future of quantum chemical software: the example of the ORCA program package
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI
From the themed collection: Correlated electronic structure
Paper

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.

Graphical abstract: Magnetic structure of a multiferroic compound: Cu2OCl2
From the themed collection: Correlated electronic structure
Open Access Paper

Gaussian processes for finite size extrapolation of many-body simulations

We employ Gaussian processes to more accurately and efficiently extrapolate many-body simulations to their thermodynamic limit.

Graphical abstract: Gaussian processes for finite size extrapolation of many-body simulations
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Challenges with relativistic GW calculations in solids and molecules
From the themed collection: Correlated electronic structure
Open Access Paper

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.

Graphical abstract: Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory
From the themed collection: Correlated electronic structure
Discussion

Stochastic and low-scaling techniques: general discussion

From the themed collection: Correlated electronic structure
Discussion

Correlation in extended systems: general discussion

From the themed collection: Correlated electronic structure
Discussion

Stochastic and low-scaling techniques/extended systems: general discussion

From the themed collection: Correlated electronic structure
Discussion

Novel perturbative and variational methods for stronger correlations: general discussion

From the themed collection: Correlated electronic structure
35 items

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.

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