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Ab initio energies of nonconducting crystals by systematic fragmentation

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dc.contributor.authorNetzloff, Heather M.
dc.contributor.authorCollins, Michael A.
dc.date.accessioned2015-11-24T23:05:43Z
dc.date.available2015-11-24T23:05:43Z
dc.date.issued2007-10-05
dc.date.updated2015-12-09T07:46:48Z
dc.description.abstractA systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab initio electronic structure method and allows optimization of the crystal structure based on ab initio gradients. The method is demonstrated on SiO₂ polymorphs using the Hartree-Fock approximation, second order Moller-Plesset perturbation theory, and the quadratic configuration interaction method with single and double excitations and triple excitations added perturbatively .
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/16691
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 2007 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/10.1063/1.2768534
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Approximation theory; Electronic structure; Molecular dynamics; Perturbation techniques; Polymorphism; Ab initio energies; Fragmentation methods; Hartree-Fock approximation; Nonconducting crystals; Systematic fragmentation; Triple excitations; Crystal lat
dc.titleAb initio energies of nonconducting crystals by systematic fragmentation
dc.typeJournal article
local.bibliographicCitation.issue13en_AU
local.bibliographicCitation.startpage134113en_AU
local.contributor.affiliationNetzloff, Heather, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.authoruidu4364752en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor030703en_AU
local.identifier.ariespublicationu4217927xPUB184en_AU
local.identifier.citationvolume127en_AU
local.identifier.doi10.1063/1.2768534en_AU
local.identifier.scopusID2-s2.0-34948848206
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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