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

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dc.contributor.authorSpencer, James S.en
dc.contributor.authorBlunt, Nick S.en
dc.contributor.authorChoi, Seonhoonen
dc.contributor.authorEtrych, Jirien
dc.contributor.authorFilip, Maria-Andreeaen
dc.contributor.authorFoulkes, W. M. C.en
dc.contributor.authorFranklin, Ruth S. T.en
dc.contributor.authorHandley, Will J.en
dc.contributor.authorMalone, Fionn D.en
dc.contributor.authorNeufeld, Verena A.en
dc.contributor.authorDi Remigio, Robertoen
dc.contributor.authorRogers, Thomas W.en
dc.contributor.authorScott, Charles J. C.en
dc.contributor.authorShepherd, James J.en
dc.contributor.authorVigor, William A.en
dc.contributor.authorWeston, Josephen
dc.contributor.authorXu, RuQingen
dc.contributor.authorThom, Alex J. W.en
dc.contributor.departmentChemistryen
dc.date.accessioned2019-08-16T17:22:41Zen
dc.date.available2019-08-16T17:22:41Zen
dc.date.issued2019-03en
dc.description.abstractBuilding 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.en
dc.description.notesPublic domain – authored by a U.S. government employeeen
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.8b01217en
dc.identifier.eissn1549-9626en
dc.identifier.issn1549-9618en
dc.identifier.issue3en
dc.identifier.pmid30681844en
dc.identifier.urihttp://hdl.handle.net/10919/93172en
dc.identifier.volume15en
dc.language.isoenen
dc.rightsCreative Commons CC0 1.0 Universal Public Domain Dedicationen
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/en
dc.titleThe HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Upen
dc.title.serialJournal of Chemical Theory And Computationen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
dc.type.dcmitypeStillImageen

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