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One- and two-center physical space partitioning of the energy in the density functional theory

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

© Journal of Chemical Physics, 2007, vol. 126, núm. 23, p. 234113

American Institute of Physics

Author: Salvador Sedano, Pedro
Mayer, István
Date: 2007
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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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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3287
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2741258
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2007, vol. 126, núm. 23, p. 234113
Rights: Tots els drets reservats
Subject: Àtoms
Funcional de densitat, Teoria del
Molècules
Orbitals moleculars
Atoms
Density functionals
Molecules
Molecular orbitals
Title: One- and two-center physical space partitioning of the energy in the density functional theory
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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