Basis functions for electronic structure calculations on spheres
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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.author | Gill, Peter M. W. | |
---|---|---|
dc.contributor.author | Loos, Pierre-François | |
dc.contributor.author | Agboola, Davids | |
dc.date.accessioned | 2015-06-17T02:31:40Z | |
dc.date.available | 2015-06-17T02:31:40Z | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1885/13971 | |
dc.description.abstract | 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.description.sponsorship | P.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.format | 5 pages | |
dc.publisher | American Institute of Physics | |
dc.rights | © 2014 AIP Publishing LLC. | |
dc.rights | http://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.source | Journal of Chemical Physics | |
dc.title | Basis functions for electronic structure calculations on spheres | |
dc.type | Journal article | |
local.identifier.citationvolume | 141 | |
dcterms.dateAccepted | 2014-12-01 | |
dc.date.issued | 2014-12-22 | |
local.identifier.absfor | 030701 - Quantum Chemistry | |
local.identifier.ariespublication | u4005981xPUB866 | |
local.publisher.url | http://www.aip.org/ | |
local.type.status | Published Version | |
local.contributor.affiliation | Gill, P. M. W., Research School of Chemistry, The Australian National University | |
local.contributor.affiliation | Loos, P.-F., Research School of Chemistry, The Australian National University | |
local.contributor.affiliation | Agboola, D., Research School of Chemistry, The Australian National University | |
dc.relation | http://purl.org/au-research/grants/arc/DP120104740 | |
dc.relation | http://purl.org/au-research/grants/arc/ DP140104071 | |
dc.relation | http://purl.org/au-research/grants/arc/DE130101441 | |
local.identifier.essn | 1089-7690 | |
local.bibliographicCitation.issue | 24 | |
local.bibliographicCitation.startpage | 244102 | |
local.bibliographicCitation.lastpage | 4 | |
local.identifier.doi | 10.1063/1.4903984 | |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | |
dc.date.updated | 2015-12-10T09:26:12Z | |
local.identifier.scopusID | 2-s2.0-84919742636 | |
local.identifier.thomsonID | 000347165600007 | |
Collections | ANU Research Publications |
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