One- and two-center physical space partitioning of the energy in the density functional theory
dc.contributor.author
dc.date.accessioned
2011-03-22T16:49:28Z
dc.date.available
2011-03-22T16:49:28Z
dc.date.issued
2007
dc.identifier.citation
Salvador, P., i Mayer, I. (2007). One- and two-center physical space partitioning of the energy in the density functional theory. Journal of Chemical Physics, 126 (23), 234113. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.2741258
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0021-9606
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dc.description.abstract
A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2741258
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© Journal of Chemical Physics, 2007, vol. 126, núm. 23, p. 234113
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
One- and two-center physical space partitioning of the energy in the density functional theory
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
016146
dc.identifier.eissn
1089-7690