TY - JOUR
T1 - Linearity condition for orbital energies in density functional theory (V)
T2 - Extension to excited state calculations
AU - Imamura, Yutaka
AU - Suzuki, Kensei
AU - Iizuka, Takeshi
AU - Nakai, Hiromi
N1 - Funding Information:
Some calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). The study was supported in part by competitive funding for team-based basic researches of ‘Creation of Innovative Functions of Intelligent Materials on the Basis of the Element Strategy’ from CREST, Japan Science and Technology (JST) Agency ; Grant-in-Aid for Scientific Research (C) ‘KAKENHI 24550034 ’ and Grant-in-Aid for Scientific Research on Innovative Areas ‘KAKENHI 25104723 ’ from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan ; and Strategic Program for Innovative Research (SPIRE) from MEXT .
PY - 2015/1/2
Y1 - 2015/1/2
N2 - A new scheme is proposed for constructing an orbital-specific (OS) exchange-correlation functional that satisfies multiple linearity conditions for orbital energies (LCOEs). The Hartree-Fock exchange portions in the OS exchange-correlation functional, based on a multiply range-separated functional, are set so as to satisfy the multiple LCOEs. The current scheme has also been extended to calculations of core, valence, and Rydberg excitations. Numerical assessments on ionization potentials, electron affinities and excitation energies have confirmed accurate descriptions of core, valence, and Rydberg orbitals by the OS hybrid functional.
AB - A new scheme is proposed for constructing an orbital-specific (OS) exchange-correlation functional that satisfies multiple linearity conditions for orbital energies (LCOEs). The Hartree-Fock exchange portions in the OS exchange-correlation functional, based on a multiply range-separated functional, are set so as to satisfy the multiple LCOEs. The current scheme has also been extended to calculations of core, valence, and Rydberg excitations. Numerical assessments on ionization potentials, electron affinities and excitation energies have confirmed accurate descriptions of core, valence, and Rydberg orbitals by the OS hybrid functional.
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U2 - 10.1016/j.cplett.2014.10.065
DO - 10.1016/j.cplett.2014.10.065
M3 - Article
AN - SCOPUS:84909989568
SN - 0009-2614
VL - 618
SP - 30
EP - 36
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -