Skip navigation
Skip navigation

Ground state of two electrons on concentric spheres

Loos, Pierre-Francois; Gill, Peter

Description

We extend our analysis of two electrons on a sphere to electrons on concentric spheres with different radii. The strengths and weaknesses of several electronic structure models are analyzed, ranging from the mean-field approximation (restricted and unrestricted Hartree-Fock solutions) to configuration interaction expansion, leading to near-exact wave functions and energies. The Møller-Plesset energy corrections (up to third-order) and the asymptotic expansion for the large-sphere regime are...[Show more]

dc.contributor.authorLoos, Pierre-Francois
dc.contributor.authorGill, Peter
dc.date.accessioned2015-12-10T22:55:07Z
dc.identifier.issn1050-2947
dc.identifier.urihttp://hdl.handle.net/1885/59958
dc.description.abstractWe extend our analysis of two electrons on a sphere to electrons on concentric spheres with different radii. The strengths and weaknesses of several electronic structure models are analyzed, ranging from the mean-field approximation (restricted and unrestricted Hartree-Fock solutions) to configuration interaction expansion, leading to near-exact wave functions and energies. The Møller-Plesset energy corrections (up to third-order) and the asymptotic expansion for the large-sphere regime are also considered. We also study the position intracules derived from approximate and exact wave functions. We find evidence for the existence of a long-range Coulomb hole in the large-sphere regime and infer that unrestricted Hartree-Fock theory overlocalizes the electrons.
dc.publisherAmerican Physical Society
dc.sourcePhysical Review A: Atomic, Molecular and Optical Physics
dc.subjectKeywords: Asymptotic expansion; Concentric spheres; Configuration-interaction expansions; Coulomb hole; Energy correction; Mean field approximation; Third-order; Unrestricted Hartree-Fock; Asymptotic analysis; Electronic structure; Electrons; Ground state; Hartree
dc.titleGround state of two electrons on concentric spheres
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume81
dc.date.issued2010
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB515
local.type.statusPublished Version
local.contributor.affiliationLoos, Pierre-Francois, 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.issue5
local.bibliographicCitation.startpage052510/1
local.bibliographicCitation.lastpage052510/9
local.identifier.doi10.1103/PhysRevA.81.052510
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2016-02-24T10:43:57Z
local.identifier.scopusID2-s2.0-77953225362
local.identifier.thomsonID000278140000090
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Loos_Ground_state_of_two_electrons_2010.pdf540.34 kBAdobe PDF    Request a copy


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

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator