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

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1218-1225
Number of pages8
JournalJournal of Computational Chemistry
Volume34
Issue number14
DOIs
Publication statusPublished - 2013 May 30

Keywords

  • Hartree-Fock exchange
  • linearity condition for orbital energy
  • orbital-specific hybrid functional
  • total energy

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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