Skip navigation
Skip navigation

Self-Consistent Hartree-Fock-Wigner Calculations: A Two-Electron-Density Functional Theory

O'Neill, Darragh P; Gill, Peter

Description

We recently presented a correlation method based on the Wigner intracule, in which correlation energies are calculated directly from a Hartree-Fock wavefunction. We now describe a self-consistent form of this approach which we term the Hartree-Fock-Wigner method. The efficacy of the new scheme is demonstrated using a simple weight function to reproduce the correlation energies of the first- and second-row atoms with a mean absolute deviation of 2.5 mEh.

dc.contributor.authorO'Neill, Darragh P
dc.contributor.authorGill, Peter
dc.date.accessioned2015-12-10T22:14:58Z
dc.identifier.isbn9780841238435
dc.identifier.urihttp://hdl.handle.net/1885/50409
dc.description.abstractWe recently presented a correlation method based on the Wigner intracule, in which correlation energies are calculated directly from a Hartree-Fock wavefunction. We now describe a self-consistent form of this approach which we term the Hartree-Fock-Wigner method. The efficacy of the new scheme is demonstrated using a simple weight function to reproduce the correlation energies of the first- and second-row atoms with a mean absolute deviation of 2.5 mEh.
dc.publisherAmerican Chemical Society
dc.relation.ispartofElectron Correlation Methodology
dc.relation.isversionof1st Edition
dc.titleSelf-Consistent Hartree-Fock-Wigner Calculations: A Two-Electron-Density Functional Theory
dc.typeBook chapter
local.description.notesImported from ARIES
dc.date.issued2007
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB203
local.type.statusPublished Version
local.contributor.affiliationO'Neill, Darragh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationGill, Peter, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage27
local.bibliographicCitation.lastpage36
dc.date.updated2015-12-09T08:11:41Z
local.bibliographicCitation.placeofpublicationUnited States of America
local.identifier.scopusID2-s2.0-36849054409
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_O'Neill_Self-Consistent_2007.pdf468.81 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator