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

P. Salvador, I. Mayer

Research output: Contribution to journalArticle

11 Citations (Scopus)

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.

Original languageEnglish
Article number234113
JournalThe Journal of Chemical Physics
Volume126
Issue number23
DOIs
Publication statusPublished - 2007

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Density functional theory
density functional theory
Atoms
nuclear energy
Nuclear energy
atoms
energy transfer
Decomposition
decomposition
orbitals
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

One- and two-center physical space partitioning of the energy in the density functional theory. / Salvador, P.; Mayer, I.

In: The Journal of Chemical Physics, Vol. 126, No. 23, 234113, 2007.

Research output: Contribution to journalArticle

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