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 . 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry