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Basis functions for electronic structure calculations on spheres

Gill, Peter M. W.; Loos, Pierre-François; Agboola, Davids

Description

We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized.

dc.contributor.authorGill, Peter M. W.
dc.contributor.authorLoos, Pierre-François
dc.contributor.authorAgboola, Davids
dc.date.accessioned2015-06-17T02:31:40Z
dc.date.available2015-06-17T02:31:40Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/13971
dc.description.abstractWe introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized.
dc.description.sponsorshipP.F.L. and P.M.W.G. thank the NCI National Facility for generous grants of supercomputer time. P.M.W.G. thanks the Australian Research Council for funding (Grant Nos. DP120104740 and DP140104071). P.F.L. thanks the Australian Research Council for a Discovery Early Career Researcher Award (Grant No. DE130101441) and a Discovery Project grant (DP140104071).
dc.format5 pages
dc.publisherAmerican Institute of Physics
dc.rights© 2014 AIP Publishing LLC.
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606/..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 17/06/15)
dc.sourceJournal of Chemical Physics
dc.titleBasis functions for electronic structure calculations on spheres
dc.typeJournal article
local.identifier.citationvolume141
dcterms.dateAccepted2014-12-01
dc.date.issued2014-12-22
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4005981xPUB866
local.publisher.urlhttp://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationGill, P. M. W., Research School of Chemistry, The Australian National University
local.contributor.affiliationLoos, P.-F., Research School of Chemistry, The Australian National University
local.contributor.affiliationAgboola, D., Research School of Chemistry, The Australian National University
dc.relationhttp://purl.org/au-research/grants/arc/DP120104740
dc.relationhttp://purl.org/au-research/grants/arc/ DP140104071
dc.relationhttp://purl.org/au-research/grants/arc/DE130101441
local.identifier.essn1089-7690
local.bibliographicCitation.issue24
local.bibliographicCitation.startpage244102
local.bibliographicCitation.lastpage4
local.identifier.doi10.1063/1.4903984
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T09:26:12Z
local.identifier.scopusID2-s2.0-84919742636
local.identifier.thomsonID000347165600007
CollectionsANU Research Publications

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