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

Yutaka Imamura; Rie Kobayashi; Hiromi Nakai

doi:10.1002/qua.24088

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

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	245-251
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	113
Issue number	3
DOIs	https://doi.org/10.1002/qua.24088
Publication status	Published - 2013 Feb 5

Keywords

Hartree-Fock exchange
linearity condition for orbital energies
orbital-specific hybrid functional
range separation

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.24088

Cite this

@article{4a76970e0c634d61a8f0017607663b67,

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

abstract = "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.",

keywords = "Hartree-Fock exchange, linearity condition for orbital energies, orbital-specific hybrid functional, range separation",

author = "Yutaka Imamura and Rie Kobayashi and Hiromi Nakai",

year = "2013",

month = feb,

day = "5",

doi = "10.1002/qua.24088",

language = "English",

volume = "113",

pages = "245--251",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "3",

}

TY - JOUR

T1 - Linearity condition for orbital energies in density functional theory (IV)

T2 - Determination of range-determining parameter

AU - Imamura, Yutaka

AU - Kobayashi, Rie

AU - Nakai, Hiromi

PY - 2013/2/5

Y1 - 2013/2/5

N2 - 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.

AB - 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.

KW - Hartree-Fock exchange

KW - linearity condition for orbital energies

KW - orbital-specific hybrid functional

KW - range separation

UR - http://www.scopus.com/inward/record.url?scp=84873059625&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84873059625&partnerID=8YFLogxK

U2 - 10.1002/qua.24088

DO - 10.1002/qua.24088

M3 - Article

AN - SCOPUS:84873059625

SN - 0020-7608

VL - 113

SP - 245

EP - 251

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this