TY - JOUR
T1 - Linearity condition for orbital energies in density functional theory (II)
T2 - Application to global hybrid functionals
AU - Imamura, Yutaka
AU - Kobayashi, Rie
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research ‘KAKENHI 22655008’ from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan ; by the Nanoscience Program in the Next Generation Super Computing Project of the MEXT ; by the Global Center Of Excellence (COE) ‘Practical Chemical Wisdom’ from the MEXT ; by a Waseda University Grant for Special Research Projects ( 2010B-156 ); and by a project research grant for ‘Practical in-silico chemistry for material design’ from the Research Institute for Science and Engineering (RISE), Waseda University .
PY - 2011/9/6
Y1 - 2011/9/6
N2 - We have previously proposed the linearity condition for orbital energies (LCOE) in density functional theory for constructing orbital-specific exchange-correlation (XC) functionals and reported promising results in the case of range-separated functionals [24]. This Letter applies the LCOE to global hybrid functionals of which the OS Hartree-Fock exchange portions are determined by the LCOE. The numerical assessment demonstrates accurate descriptions of core and valence orbital energies for all global hybrid functionals. Thus, the LCOE is generally an effective and essential condition for constructing XC functionals.
AB - We have previously proposed the linearity condition for orbital energies (LCOE) in density functional theory for constructing orbital-specific exchange-correlation (XC) functionals and reported promising results in the case of range-separated functionals [24]. This Letter applies the LCOE to global hybrid functionals of which the OS Hartree-Fock exchange portions are determined by the LCOE. The numerical assessment demonstrates accurate descriptions of core and valence orbital energies for all global hybrid functionals. Thus, the LCOE is generally an effective and essential condition for constructing XC functionals.
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U2 - 10.1016/j.cplett.2011.07.061
DO - 10.1016/j.cplett.2011.07.061
M3 - Article
AN - SCOPUS:80052269259
SN - 0009-2614
VL - 513
SP - 130
EP - 135
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -