Kinetic energy decomposition scheme based on information theory

Yutaka Imamura, Jun Suzuki, Hiromi Nakai

研究成果: Article査読

抄録

We proposed a novel kinetic energy decomposition analysis based on information theory. Since the Hirshfeld partitioning for electron densities can be formulated in terms of Kullback-Leibler information deficiency in information theory, a similar partitioning for kinetic energy densities was newly proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules, and can also estimate atomic energies using a correction with viral ratios. A novel kinetic energy decomposition analysis based on information theory is proposed. The numerical assessments confirm that the current kinetic energy decomposition scheme provides reasonable chemical pictures for ionic and covalent molecules. It can also estimate atomic energies using a correction with viral ratios.

本文言語English
ページ(範囲)2787-2795
ページ数9
ジャーナルJournal of Computational Chemistry
34
32
DOI
出版ステータスPublished - 2013 12 15

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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