Article ID Journal Published Year Pages File Type
5383781 Chemical Physics Letters 2011 6 Pages PDF
Abstract
► We previously proposed the linearity condition for orbital energies (LCOE). ► The LCOE can determine the suitable Hartree-Fock exchange portions in DFT. ► We apply the LCOE to global hybrid functional. ► The numerical results show accurate descriptions of core/valence orbital energies.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals
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