44 citations · 122 across the 5 of their papers we have counts for
5 papers
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…
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…
Understanding and Improving the Efficiency of Full Configuration Interaction Quantum Monte Carlo
W. A. Vigor, J. S. Spencer, M. J. Bearpark +1
Within Full Configuration Interaction Quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. W…
Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project
J. S. Spencer, N. S. Blunt, W. A. Vigor +4
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general hi…
Minimising biases in Full Configuration Interaction Quantum Monte Carlo
W. A. Vigor, J. S. Spencer, M. J. Bearpark +1
We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov Chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant syste…