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dc.contributor.authorSpencer, James Sen
dc.contributor.authorBlunt, Nick Sen
dc.contributor.authorChoi, Seonghoonen
dc.contributor.authorEtrych, Jiříen
dc.contributor.authorFilip, Maria-Andreeaen
dc.contributor.authorFoulkes, WMCen
dc.contributor.authorFranklin, Ruth STen
dc.contributor.authorHandley, Willen
dc.contributor.authorMalone, Fionn Den
dc.contributor.authorNeufeld, Verenaen
dc.contributor.authorDi Remigio, Robertoen
dc.contributor.authorRogers, Thomas Wen
dc.contributor.authorScott, Charlesen
dc.contributor.authorShepherd, James Jen
dc.contributor.authorVigor, William Aen
dc.contributor.authorWeston, Josephen
dc.contributor.authorXu, RuQingen
dc.contributor.authorThom, Alexanderen
dc.date.accessioned2019-02-12T00:31:45Z
dc.date.available2019-02-12T00:31:45Z
dc.date.issued2019-03en
dc.identifier.issn1549-9618
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/289204
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 last 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 semi-stochastic 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.
dc.format.mediumPrint-Electronicen
dc.languageengen
dc.publisherAmerican Chemical Society
dc.titleThe HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.en
dc.typeArticle
prism.endingPage1742
prism.issueIdentifier3en
prism.publicationDate2019en
prism.publicationNameJournal of chemical theory and computationen
prism.startingPage1728
prism.volume15en
dc.identifier.doi10.17863/CAM.36466
dcterms.dateAccepted2019-01-25en
rioxxterms.versionofrecord10.1021/acs.jctc.8b01217en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2019-03en
dc.contributor.orcidFilip, Maria-Andreea [0000-0002-9551-0235]
dc.contributor.orcidFoulkes, WMC [0000-0001-8359-1122]
dc.contributor.orcidHandley, William [0000-0002-5866-0445]
dc.contributor.orcidMalone, Fionn D [0000-0001-9239-0162]
dc.contributor.orcidNeufeld, Verena [0000-0002-4204-746X]
dc.contributor.orcidDi Remigio, Roberto [0000-0002-5452-9239]
dc.contributor.orcidScott, Charles [0000-0001-9277-8327]
dc.contributor.orcidShepherd, James J [0000-0002-6164-485X]
dc.contributor.orcidThom, Alexander [0000-0002-2417-7869]
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idRoyal Society (uf110161)
pubs.funder-project-idRoyal Society (UF160398)
pubs.funder-project-idEPSRC (1502865)
rioxxterms.freetoread.startdate2020-01-25


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