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.
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.
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.
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.
Accepted Manuscript -
Paper
Quantum chemistry, classical heuristics, and quantum advantage
Accepted Manuscript -
Paper
Striking the right balance of encoding electron correlation in the Hamiltonian and wavefunction ansatz
Accepted Manuscript -
Paper
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Accepted Manuscript -
Paper
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Accepted Manuscript -
Paper
Classification and quantitative characterisation of the excited states of π-conjugated diradicals
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
Accepted Manuscript -
Paper
Permutation Symmetry in Spin Adapted Many-Body Wave Functions
Quantum Embedding for Molecules with Auxiliary Particles - The Ghost Gutzwiller Ansatz
Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
Accepted Manuscript -
Paper
What can Quantum Information Theory Offer to Quantum Chemistry?
Accepted Manuscript -
Paper
Orbital optimisation in xTC transcorrelated methods
On the notion of strong correlation in electronic structure theory
Cumulant Green's function methods for molecules
Spinless formulation of linearized adiabatic connection approximation and its comparison with second order N-electron valence state perturbation theory
Accepted Manuscript -
Paper
Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
Magnetic structure of a multiferroic compound: Cu2OCl2
Accepted Manuscript -
Paper
Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
Accepted Manuscript -
Paper
Challenges with relativistic GW calculations in solids and molecules
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.