105 citations · 324 across the 7 of their papers we have counts for
4 papers · 1 filter
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…
Linked Coupled Cluster Monte Carlo
Ruth S. T. Franklin, James S. Spencer, Alberto Zoccante +1
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which th…
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…