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Linearity condition for orbital energies in density functional theory (IV): Determination of range‐determining parameter
Author(s) -
Imamura Yutaka,
Kobayashi Rie,
Nakai Hiromi
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24088
Subject(s) - atomic orbital , range (aeronautics) , hybrid functional , valence (chemistry) , density functional theory , ionization energy , linearity , atomic physics , ionization , chemistry , molecular orbital , non bonding orbital , electron , physics , molecular physics , computational chemistry , quantum mechanics , materials science , molecule , ion , composite material
This study explores the determination of the range‐determining parameter in the orbital‐specific (OS) range‐separated hybrid functional by the linearity condition for orbital energies. The OS range‐separated hybrid functionals with the optimized range‐determining parameters exhibit a less fractional‐occupation‐number electron dependence for orbital energies and successfully estimate ionization potentials for valence as well as inner valence and core orbitals in the sense of Koopmans' theorem. © 2012 Wiley Periodicals, Inc.