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dc.contributor.authorLuo, Hongjun
dc.contributor.authorAlavi, Ali
dc.date.accessioned2018-11-14T00:32:05Z
dc.date.available2018-11-14T00:32:05Z
dc.date.issued2018-03-13
dc.identifier.issn1549-9618
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/285073
dc.description.abstractWe suggest an efficient method to resolve electronic cusps in electronic structure calculations through the use of an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to two-body operators only, and its use incurs almost no additional computational overhead compared to that of the original Hamiltonian. We apply this method in combination with the full configuration interaction quantum Monte Carlo (FCIQMC) method to the homogeneous electron gas. As a projection technique, the non-Hermitian nature of the transcorrelated Hamiltonian does not cause complications or numerical difficulties for FCIQMC. The rate of convergence of the total energy to the complete basis set limit is improved from [Formula: see text] to [Formula: see text], where M is the total number of orbital basis functions.
dc.format.mediumPrint-Electronic
dc.languageeng
dc.publisherAmerican Chemical Society (ACS)
dc.titleCombining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas.
dc.typeArticle
prism.endingPage1411
prism.issueIdentifier3
prism.publicationDate2018
prism.publicationNameJ Chem Theory Comput
prism.startingPage1403
prism.volume14
dc.identifier.doi10.17863/CAM.32443
rioxxterms.versionofrecord10.1021/acs.jctc.7b01257
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-03
dc.contributor.orcidLuo, Hongjun [0000-0002-2237-069X]
dc.contributor.orcidAlavi, Ali [0000-0002-0654-9489]
dc.identifier.eissn1549-9626
rioxxterms.typeJournal Article/Review
cam.issuedOnline2018-02-12
rioxxterms.freetoread.startdate2019-03-31


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