Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2013-02, Vol.113 (3), p.245-251
Main Authors: Imamura, Yutaka, Kobayashi, Rie, Nakai, Hiromi
Format: Article
Language:English
Subjects:
Chemistry
Hartree-Fock exchange
linearity condition for orbital energies
orbital-specific hybrid functional
Physical chemistry
Quantum physics
range separation
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Summary: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. Orbital‐specific range‐separated hybrid functionals with optimized range‐determining parameters are introduced in this work and are found to exhibit a less fractional‐occupation‐number electron dependence of the orbital energy. They are successfully tested by computing ionization potentials for core and valence orbitals.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.24088