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dc.contributor.authorGao, Bin
dc.date.accessioned2021-04-26T07:33:07Z
dc.date.available2021-04-26T07:33:07Z
dc.date.issued2020-09-24
dc.description.abstractWe develop a new scheme for evaluating different molecular integrals using Gaussian type orbitals. In this new scheme, the evaluation of integrals is performed in two steps during runtime. The first step is a top-down procedure that maps each recurrence relation into a jagged array (array of arrays), where each element of a member array represents either the final results or some intermediate integrals that are stored in our developed data structure "coarse-grained circular buffer". This step is the same for all different one- and two-electron operators so that the same algorithm and source codes can be used. In the second step, a bottom-up procedure is carried out that computes all the intermediate and the final molecular integrals by backtracking elements from the last member array of each jagged array. Different source codes should in principle be used for different electron operators in the second step, but which can be generated automatically by our developed recurrence-relation compiler. The currently proposed general recurrence-relation generation scheme provides a new, generic and automatic programming way for various one- and two-electron integrals needed in computational chemistry. Users can even introduce new electron operators and evaluate their integrals during runtime by combining the implementation of the proposed new scheme and the just-in-time compilation technique.en_US
dc.identifier.citationGao B. General recurrence-relation generation scheme for molecular integral evaluation. Journal of Computational Chemistry. 2020;41:2722-2739en_US
dc.identifier.cristinIDFRIDAID 1869762
dc.identifier.doihttps://doi.org/10.1002/jcc.26425
dc.identifier.issn0192-8651
dc.identifier.issn1096-987X
dc.identifier.urihttps://hdl.handle.net/10037/21041
dc.language.isoengen_US
dc.publisherWileyen_US
dc.relation.journalJournal of Computational Chemistry
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2020 The Author(s)en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleGeneral recurrence-relation generation scheme for molecular integral evaluationen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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