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Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals

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Limpanuparb, Taweetham; Hollett, Joshua W.; Gill, Peter M. W.

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We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.

dc.contributor.authorLimpanuparb, Taweetham
dc.contributor.authorHollett, Joshua W.
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-12-11T03:29:56Z
dc.date.available2015-12-11T03:29:56Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/70389
dc.description.abstractWe discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.
dc.description.sponsorshipP.M.W.G. thanks the ARC for funding (DP0984806 and DP1094170) and the NCI National Facility for supercomputer resources.
dc.publisherAmerican Institute of Physics (AIP)
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 11/12/15). Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3691829
dc.sourceJournal of Chemical Physics
dc.subjectKeywords: Efficient computation; Gaussian basis functions; Near-optimal algorithms; Quantum chemical calculations; Recurrence relations; Physical chemistry; Physics; Quantum chemistry
dc.titleResolutions of the Coulomb operator: VI. Computation of auxiliary integrals
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume136
dc.date.issued2012-03-08
local.identifier.absfor030701
local.identifier.ariespublicationu5072968xPUB13
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationLimpanuparb, Taweetham, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationHollett, Joshua, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
dc.relationhttp://purl.org/au-research/grants/arc/DP0984806
dc.relationhttp://purl.org/au-research/grants/arc/DP1094170
local.identifier.essn1089-7690
local.bibliographicCitation.issue10
local.bibliographicCitation.startpage104102
local.bibliographicCitation.lastpage104102/7
local.identifier.doi10.1063/1.3691829
local.identifier.absseo970103
dc.date.updated2016-02-24T11:34:01Z
local.identifier.scopusID2-s2.0-84858962975
local.identifier.thomsonID000301664600003
CollectionsANU Research Publications

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