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Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies
Author(s) -
Imamura Yutaka,
Kobayashi Rie,
Nakai Hiromi
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23243
Subject(s) - benchmark (surveying) , hybrid functional , density functional theory , range (aeronautics) , linearity , dissociation (chemistry) , physics , statistical physics , computational physics , atomic physics , chemistry , quantum mechanics , materials science , geology , geodesy , composite material
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. © 2013 Wiley Periodicals, Inc.