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

Yasuaki Kikuchi, Yutaka Imamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2464-2473
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
109
11
DOI
出版ステータスPublished - 2009 7 9

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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