Skip navigation
Skip navigation
A change is coming. Click to see a sneak peek of the new Open Research Repository.

Resolutions of the Coulomb operator

Download (99.16 kB)

link to publisher version

  • Altmetric Citations

Varganov, Sergey A.; Gilbert, Andrew T. B.; Deplazes, Evelyne; Gill, Peter M. W.

Description

We discuss a generalization of the resolution of the identity by considering one-body resolutions of two-body operators, with particular emphasis on the Coulomb operator. We introduce a set of functions that are orthonormal with respect to 1∕r₁₂ and propose that the resulting “resolution of the Coulomb operator,” r₁₂⁻¹=∣ϕi><ϕi∣, may be useful for the treatment of large systems due to the separation of two-body interactions. We validate our approach by using it to compute the Coulomb energy of...[Show more]

dc.contributor.authorVarganov, Sergey A.
dc.contributor.authorGilbert, Andrew T. B.
dc.contributor.authorDeplazes, Evelyne
dc.contributor.authorGill, Peter M. W.
dc.date.accessioned2015-11-24T23:46:33Z
dc.date.available2015-11-24T23:46:33Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16702
dc.description.abstractWe discuss a generalization of the resolution of the identity by considering one-body resolutions of two-body operators, with particular emphasis on the Coulomb operator. We introduce a set of functions that are orthonormal with respect to 1∕r₁₂ and propose that the resulting “resolution of the Coulomb operator,” r₁₂⁻¹=∣ϕi><ϕi∣, may be useful for the treatment of large systems due to the separation of two-body interactions. We validate our approach by using it to compute the Coulomb energy of large systems of point charges.
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 25/11/15). Copyright 2008 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 The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2939239
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Coulomb interactions; Electric charge; Functions; Coulomb operators; Orthonormal; Point charges; Two-body interactions; Mathematical operators
dc.titleResolutions of the Coulomb operator
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume128
dc.date.issued2008-05-30
local.identifier.absfor030701
local.identifier.ariespublicationu4217927xPUB263
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationVarganov, Sergey, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationGilbert, Andrew, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationDeplazes, Evelyne, 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
local.identifier.essn1089-7690
local.bibliographicCitation.issue20
local.bibliographicCitation.startpage201104
local.bibliographicCitation.lastpage201104/4
local.identifier.doi10.1063/1.2939239
dc.date.updated2015-12-09T09:13:03Z
local.identifier.scopusID2-s2.0-44449145528
local.identifier.thomsonID000256304200004
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Varganov_Resolutions_of_the_Coulomb_2008.pdf99.16 kBAdobe PDFThumbnail
Show simple item record


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