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

Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon; Etrych, Jiří; Filip, Maria-Andreea; Foulkes, W. M.  C.; Franklin, Ruth S.  T.; Handley, Will J.; Malone, Fionn D.; Neufeld, Verena A.; Di Remigio, Roberto; Rogers, Thomas W.; Scott, Charles J.  C.; Shepherd, James J.; Vigor, William A.; Weston, Joseph; Xu, RuQing; Thom, Alex J.  W.

doi:10.1021/acs.jctc.8b01217

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

Journal Article · 25 January 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b01217 · OSTI ID:1526160

Spencer, James S. ^[1]; Blunt, Nick S. ^[2]; Choi, Seonghoon ^[3]; Etrych, Jiří ^[3];

^[3];

^[4]; Franklin, Ruth S. T. ^[3]; Handley, Will J. ^[5];

^[6];

^[3];

^[7]; Rogers, Thomas W. ^[1];

^[3]; Shepherd, James J. ^[8]; Vigor, William A. ^[1]; Weston, Joseph ^[1]; Xu, RuQing ^[9];

^[10]

Imperial College, London (United Kingdom)
Univ. Chemical Lab., Cambridge (United Kingdom); St. John's College, Cambridge (United Kingdom)
Univ. Chemical Lab., Cambridge (United Kingdom)
Imperial College, London (United Kingdom); Univ. of Illinois, Urbana-Champaign, IL (United States)
Univ. of Cambridge (United Kingdom). Cavendish Lab.; Kavli Inst. for Cosmology, Cambridge (United Kingdom); Gonville & Caius College, Cambridge (United Kingdom)
Imperial College, London (United Kingdom); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Tromso (Norway); Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Univ. of Iowa, Iowa City, IA (United States)
Univ. of Science and Technology, Hefei (China)
Univ. Chemical Lab., Cambridge (United Kingdom); Imperial College, London (United Kingdom)

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1526160

Report Number(s):: LLNL-JRNL--768899; 957132

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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