Atomic decomposition of identity: General formalism for population analysis and energy decomposition

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Abstract

The concept of "atomic resolution of identity" has been introduced, leading to a very simple general formalism for generating different decomposition schemes of molecular quantities. Thus, different population analysis and energy partitioning schemes can be treated as special cases of a common framework.

Original languageEnglish
Pages (from-to)798-807
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume103
Issue number6
DOIs
Publication statusPublished - Jul 5 2005

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Keywords

  • Atomic decomposition of identity
  • Atomic operator
  • Atomic populations
  • Energy components
  • Energy decomposition
  • Population analysis

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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