51 citations · 657 across the 43 of their papers we have counts for
6 papers · 2 filters
Multireference Stochastic Coupled Cluster
Maria-Andreea Filip, Charles J. C. Scott, Alex J. W. Thom
We describe a modification of the stochastic coupled cluster algorithm that allows the use of multiple reference determinants. By considering the secondary references as excitation…
Complex Adiabatic Connection: a Hidden Non-Hermitian Path from Ground to Excited States
Hugh G. A. Burton, Alex J. W. Thom, Pierre-François Loos
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoreti…
Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
Verena A. Neufeld, Alex J. W. Thom
High-quality excitation generators are crucial to the effectiveness of Coupled cluster Monte Carlo (CCMC) and full configuration interaction Quantum Monte Carlo (FCIQMC) calculatio…
Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
Kristopher T. Jensen, Raz L. Benson, Salvatore Cardamone +1
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes…
Large Scale Parallelization in Stochastic Coupled Cluster
James S. Spencer, Verena A. Neufeld, William A. Vigor +2
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in i…
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
Hugh G. A. Burton, Mark Gross, Alex J. W. Thom
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions…