Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

研究成果: Article査読

2 被引用数 (Scopus)

抄録

This study presents a numerical assessment of total energy related physical quantities estimated using the orbital-specific (OS) global and range-separated hybrid functionals, designed to satisfy the linearity condition for orbital energies (LCOE). The numerical assessment demonstrates that accurate evaluation of the reaction energies, reaction barrier, and dissociation curve can be achieved via the OS hybrid functional, for systems in which self-interaction is expected to be dominant. Therefore, the LCOE offers an accurate description of orbital energies as well as total energies for self-interaction dominant systems.

本文言語English
ページ(範囲)1218-1225
ページ数8
ジャーナルJournal of Computational Chemistry
34
14
DOI
出版ステータスPublished - 2013 5 30

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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