150 citations · 1.2k across the 28 of their papers we have counts for
3 papers · 1 filter
Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
Catherine Overy, George H. Booth, N. S. Blunt +3
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in o…
The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
James J. Shepherd, Gustavo E. Scuseria, James S. Spencer
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schrödinger equ…
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…