期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 107, 期 1, 页码 23-29出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.21025
关键词
core excitation; self-interaction; Delta SCF; TDDFT
Core-excitation energies are calculated by the self-interaction-corrected time-dependent density functional theory (SIC-TDDFT) and SIC-delta-self-consistent field (SIC-Delta SCF) methods. For carbon monoxide, SIC-TDDFT severely overestimates core-excitation energies, while the SIC-Delta SCF method using Kohn-Sham density functional theory (KS-DFT) slightly overestimates. These behaviors are attributed to the fact that the self-interaction errors in the total and orbital energies considerably differ. We evaluate the difference of the self-interaction errors for the Slater exchange functional. (C) 2006 Wiley Periodicals, Inc.
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