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
Force and stress calculation with neural network wavefunction for solids
Cumulant Green's function methods for molecules
Accepted Manuscript -
Paper
A Perspective on the Future of Quantum Chemical Software: The Example of the ORCA Program Package
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
Accepted Manuscript -
Paper
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
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.