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- W59132809 endingPage "308" @default.
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- W59132809 abstract "This chapter discusses descriptions of core-ionized and core-excited states by density functional theory (DFT) and by time-dependent density functional theory (TDDFT). The core orbitals are analyzed by evaluating core-excitation energies computed by DFT and TDDFT; their orbital energies are found to contain significantly larger self-interaction errors in comparison with those of valence orbitals. The analysis justifies the inclusion of Hartree-Fock exchange (HFx), capable of reducing self-interactions, and motivates construction of hybrid functional with appropriate HFx portions for core and valence orbitals. The determination of the HFx portions based on a first-principle approach is also explored and numerically assessed." @default.
- W59132809 created "2016-06-24" @default.
- W59132809 creator A5008373276 @default.
- W59132809 creator A5022286198 @default.
- W59132809 date "2012-01-01" @default.
- W59132809 modified "2023-09-24" @default.
- W59132809 title "Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent Density Functional Theory" @default.
- W59132809 cites W117047443 @default.
- W59132809 cites W1625860372 @default.
- W59132809 cites W1968241508 @default.
- W59132809 cites W1972314474 @default.
- W59132809 cites W1973336827 @default.
- W59132809 cites W1973956158 @default.
- W59132809 cites W1976706475 @default.
- W59132809 cites W1978750422 @default.
- W59132809 cites W1980145561 @default.
- W59132809 cites W1980564602 @default.
- W59132809 cites W1981368803 @default.
- W59132809 cites W1982356449 @default.
- W59132809 cites W1983295488 @default.
- W59132809 cites W1983852130 @default.
- W59132809 cites W1986677484 @default.
- W59132809 cites W1986705394 @default.
- W59132809 cites W1986783124 @default.
- W59132809 cites W1986892587 @default.
- W59132809 cites W1987198520 @default.
- W59132809 cites W1992555286 @default.
- W59132809 cites W1992963494 @default.
- W59132809 cites W1993506739 @default.
- W59132809 cites W1993756194 @default.
- W59132809 cites W1995070176 @default.
- W59132809 cites W1995070318 @default.
- W59132809 cites W1995591210 @default.
- W59132809 cites W1997012750 @default.
- W59132809 cites W2001177502 @default.
- W59132809 cites W2001265759 @default.
- W59132809 cites W2002651440 @default.
- W59132809 cites W2004864163 @default.
- W59132809 cites W2007447533 @default.
- W59132809 cites W2008224037 @default.
- W59132809 cites W2008423326 @default.
- W59132809 cites W2009007410 @default.
- W59132809 cites W2009322333 @default.
- W59132809 cites W2011661876 @default.
- W59132809 cites W2012279747 @default.
- W59132809 cites W2013111813 @default.
- W59132809 cites W2015953519 @default.
- W59132809 cites W2021154578 @default.
- W59132809 cites W2022950330 @default.
- W59132809 cites W2022970249 @default.
- W59132809 cites W2023271753 @default.
- W59132809 cites W2027787937 @default.
- W59132809 cites W2030976617 @default.
- W59132809 cites W2032719166 @default.
- W59132809 cites W2032844168 @default.
- W59132809 cites W2033783716 @default.
- W59132809 cites W2038533471 @default.
- W59132809 cites W2042616309 @default.
- W59132809 cites W2042796027 @default.
- W59132809 cites W2044591029 @default.
- W59132809 cites W2045236934 @default.
- W59132809 cites W2046002177 @default.
- W59132809 cites W2047732232 @default.
- W59132809 cites W2051705560 @default.
- W59132809 cites W2051888435 @default.
- W59132809 cites W2052637367 @default.
- W59132809 cites W2053171774 @default.
- W59132809 cites W2054910013 @default.
- W59132809 cites W2058398316 @default.
- W59132809 cites W2059070402 @default.
- W59132809 cites W2059922875 @default.
- W59132809 cites W2062606596 @default.
- W59132809 cites W2063663126 @default.
- W59132809 cites W2065875251 @default.
- W59132809 cites W2066870295 @default.
- W59132809 cites W2068228867 @default.
- W59132809 cites W2069006374 @default.
- W59132809 cites W2070045737 @default.
- W59132809 cites W2070215740 @default.
- W59132809 cites W2070489059 @default.
- W59132809 cites W2071965345 @default.
- W59132809 cites W2073790366 @default.
- W59132809 cites W2077528747 @default.
- W59132809 cites W2078942351 @default.
- W59132809 cites W2079935930 @default.
- W59132809 cites W2086035463 @default.
- W59132809 cites W2086957099 @default.
- W59132809 cites W2091038927 @default.
- W59132809 cites W2091115310 @default.
- W59132809 cites W2093371831 @default.
- W59132809 cites W2130688241 @default.
- W59132809 cites W2136610312 @default.
- W59132809 cites W2144054043 @default.
- W59132809 cites W2148284063 @default.
- W59132809 cites W2150875231 @default.
- W59132809 cites W2157640058 @default.
- W59132809 cites W2230728100 @default.
- W59132809 cites W2319038609 @default.