The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
File(s)The_HANDE-QMC_project.pdf (534.48 KB)
Accepted version
Author(s)
Type
Journal Article
Abstract
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 the past decade. The full configuration interaction quantum Monte Carlo (FCIQMC) method allows one to systematically approach the exact solution of such problems, for cases where very high accuracy is desired. The introduction of FCIQMC has subsequently led to the development of coupled cluster Monte Carlo (CCMC) and density matrix quantum Monte Carlo (DMQMC), allowing stochastic sampling of the coupled cluster wave function and the exact thermal density matrix, respectively. In this Article, we describe the HANDE-QMC code, an open-source implementation of FCIQMC, CCMC and DMQMC, including initiator and semistochastic adaptations. We describe our code and demonstrate its use on three example systems; a molecule (nitric oxide), a model solid (the uniform electron gas), and a real solid (diamond). An illustrative tutorial is also included.
Date Issued
2019-01-25
Date Acceptance
2019-01-25
Citation
Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1728-1742
ISSN
1549-9618
Publisher
American Chemical Society (ACS)
Start Page
1728
End Page
1742
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
15
Issue
3
Copyright Statement
© 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jctc.8b01217
Sponsor
Engineering & Physical Science Research Council (EPSRC)
EPSRC
CSCS Swiss National Supercomputing Centre
Engineering and Physical Sciences Research Council
Engineering and Physical Sciences Research Council
Grant Number
EP/K038141/1
EPSRC RAP Call November 2014
Shepherd_2015_I
EP/L015579/1
e494
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
CONFIGURATION-INTERACTION
ELECTRON CORRELATIONS
LOCAL TREATMENT
WAVE-FUNCTIONS
ALGORITHM
GAS
FERROMAGNETISM
ENERGIES
physics.comp-ph
physics.comp-ph
0307 Theoretical and Computational Chemistry
0803 Computer Software
0601 Biochemistry and Cell Biology
Chemical Physics
Publication Status
Published
Article Number
acs.jctc.8b01217
Date Publish Online
2019-01-25