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A family of intracules, a conjecture and the electron correlation problem

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dc.contributor.authorGill, Peter
dc.contributor.authorCrittenden, Deborah
dc.contributor.authorO'Neill, Darragh P
dc.contributor.authorBesley, Nicholas
dc.date.accessioned2015-12-13T22:57:49Z
dc.date.issued2006
dc.date.updated2015-12-12T07:18:55Z
dc.description.abstractWe present a radical approach to the calculation of electron correlation energies. Unlike conventional methods based on Hartree-Fock or density functional theory, it is based on the two-electron phase-space information in the Omega intracule, a three-dimensional function derived from the Wigner distribution. Our formula for the correlation energy is isomorphic to the Hartree-Fock energy expression but requires a new type of four-index integral. Preliminary results, obtained using a model that is based on the known correlation energies of small atoms, are encouraging.
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/1885/83156
dc.publisherRoyal Society of Chemistry
dc.sourcePhysical Chemistry Chemical Physics
dc.subjectKeywords: article; chemical model; electron; quantum theory; Electrons; Models, Chemical; Quantum Theory
dc.titleA family of intracules, a conjecture and the electron correlation problem
dc.typeJournal article
local.bibliographicCitation.issue1
local.bibliographicCitation.lastpage25
local.bibliographicCitation.startpage15
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCrittenden, Deborah, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationO'Neill, Darragh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationBesley, Nicholas, University of Nottingham
local.contributor.authoruidGill, Peter, u1586534
local.contributor.authoruidCrittenden, Deborah, u4248201
local.contributor.authoruidO'Neill, Darragh, u4169292
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub11364
local.identifier.citationvolume8
local.identifier.doi10.1039/b511472a
local.identifier.scopusID2-s2.0-33645458006
local.type.statusPublished Version

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