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The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Spencer, James S 
Blunt, Nick S 
Choi, Seonghoon 
Etrych, Jiří 
Filip, Maria-Andreea  ORCID logo  https://orcid.org/0000-0002-9551-0235

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.

Description

Keywords

physics.comp-ph, physics.comp-ph

Journal Title

J Chem Theory Comput

Conference Name

Journal ISSN

1549-9618
1549-9626

Volume Title

15

Publisher

American Chemical Society (ACS)
Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)
EPSRC (1502865)