51 citations · 657 across the 43 of their papers we have counts for
8 papers · 1 filter
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
James S. Spencer, Nick S. Blunt, Seonghoon Choi +15
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over…
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…
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing for Scalable High-Performance Computing
Salvatore Cardamone, Jonathan R. Kimmitt, Hugh G. A. Burton +1
Massively parallel architectures offer the potential to significantly accelerate an application relative to their serial counterparts. However, not all applications exhibit an adeq…
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…