Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5380350 | Chemical Physics Letters | 2015 | 30 Pages |
Abstract
- We previously proposed the linearity condition for orbital energies (LCOE).
- The LCOE can determine the suitable Hartree-Fock exchange portions in DFT.
- We extend the LCOE to excited state calculations.
- The numerical results show accurate descriptions of core/valence/Rydberg excitation energies.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yutaka Imamura, Kensei Suzuki, Takeshi Iizuka, Hiromi Nakai,