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A point-charge model for electrostatic potentials based on a local projection of multipole moments

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Gilbert, Andrew; Gill, Peter

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We introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of

dc.contributor.authorGilbert, Andrew
dc.contributor.authorGill, Peter
dc.date.accessioned2015-12-07T22:16:59Z
dc.identifier.issn0892-7022
dc.identifier.urihttp://hdl.handle.net/1885/18317
dc.description.abstractWe introduce a method for obtaining atomic point-charges that yield accurate representations of the electrostatic potentials (ESP) of large systems. The method relies on a decomposition of the density and subsequent projection of the multipole moments of
dc.publisherTaylor & Francis Group
dc.sourceMolecular Simulation
dc.subjectKeywords: Carrier concentration; Decomposition; Electric charge; Method of moments; Atomic point-charges; Electrostatic potentials; Multipole moments; Point-charge models; Electrostatics Atomic point-charges; Electrostatic potentials; Multipole moments; Point-charge model
dc.titleA point-charge model for electrostatic potentials based on a local projection of multipole moments
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume32
dc.date.issued2006
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4056216xPUB4
local.type.statusPublished Version
local.contributor.affiliationGilbert, Andrew, 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.issue15
local.bibliographicCitation.startpage1249
local.bibliographicCitation.lastpage1253
local.identifier.doi10.1080/08927020601052880
dc.date.updated2015-12-07T08:00:36Z
local.identifier.scopusID2-s2.0-34548032491
CollectionsANU Research Publications

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