Kinetic energy decomposition scheme based on information theory

Yutaka Imamura, Jun Suzuki, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)2787-2795
Number of pages9
JournalJournal of Computational Chemistry
Volume34
Issue number32
DOIs
Publication statusPublished - 2013 Dec 15

Keywords

  • Hirshfeld partitioning
  • Kullback-Leibler information deficiency
  • Weizäcker partitioning
  • energy decomposition
  • kinetic energy density
  • virial ratio

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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