One-body energy decomposition schemes revisited: Assessment of mulliken-, grid-, and conventional energy density analyses

Yasuaki Kikuchi, Yutaka Imamura, Hiromi Nakai

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We propose a new energy density analysis (EDA) that evaluates atomic contributions of all energy terms, i.e., the kinetic, nuclear-attraction, Coulomb, and Hartree-Fock (HF) exchange and density functional theory (DFT) exchange-correlation energies using the Mulliken-type partitioning. Although widely used DFT exchangecorrelation functionals are nonlinear expressions in terms of density, they are decomposed into atomic contributions by focusing the linear part of the density. Numerical assessment on Mulliken-EDA, Grid-EDA, and conventional EDA has been carried out for the G2-1 set. Correlations between HF and DFT exchanges demonstrate that a consistent partitioning of all energy terms is essential for EDA. These numerical results confirm that the present Mulliken-EDA offers a more reasonable picture for the atomization process.

Original languageEnglish
Pages (from-to)2464-2473
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number11
DOIs
Publication statusPublished - 2009 Jul 9

Keywords

  • Becke's partitioning function
  • Density functional theory
  • Energy density analysis
  • Grid-EDA
  • Mulliken population analysis

ASJC Scopus subject areas

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

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