Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012147119> ?p ?o ?g. }
- W2012147119 abstract "Chemical hardness, identified as the difference between the vertical first ionization potential I and the vertical electron affinity A, is analyzed in the context of the ionization theorems to derive expressions for its evaluation at different levels of approximation that arise as a direct consequence of the derivative discontinuity of the exchange-correlation potential. The quantities involved in these expressions incorporate indirectly the effects of the discontinuity, but their values may be calculated with any functional of the local density approximation, generalized gradient approximation, or optimized effective potential type, with or without derivative discontinuity, and with or without the correct asymptotic behavior. By comparison with the vertical energy difference values of I and A, which requires the calculation of the N-, (N−1)-, and (N+1)-electron systems, it is found, for a set of 14 closed shell molecules, that the difference between the eigenvalues of the highest occupied molecular orbitals of the N- and (N+1)-electron systems leads to rather accurate values, when the correct asymptotic behavior is incorporated, and that a second-order one-body perturbation approach that only requires information from the N-electron system leads to reasonable values." @default.
- W2012147119 created "2016-06-24" @default.
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- W2012147119 creator A5062801558 @default.
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- W2012147119 date "2007-06-05" @default.
- W2012147119 modified "2023-09-26" @default.
- W2012147119 title "Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential" @default.
- W2012147119 cites W1967261560 @default.
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- W2012147119 cites W1970512969 @default.
- W2012147119 cites W1973202723 @default.
- W2012147119 cites W1974775330 @default.
- W2012147119 cites W1974943505 @default.
- W2012147119 cites W1980175199 @default.
- W2012147119 cites W1981368803 @default.
- W2012147119 cites W1982464865 @default.
- W2012147119 cites W1983852130 @default.
- W2012147119 cites W1984806160 @default.
- W2012147119 cites W1986892587 @default.
- W2012147119 cites W1991300868 @default.
- W2012147119 cites W1993506739 @default.
- W2012147119 cites W1995070318 @default.
- W2012147119 cites W1997709177 @default.
- W2012147119 cites W2006650504 @default.
- W2012147119 cites W2007805650 @default.
- W2012147119 cites W2008708918 @default.
- W2012147119 cites W2009018767 @default.
- W2012147119 cites W2011032846 @default.
- W2012147119 cites W2016167246 @default.
- W2012147119 cites W2017340129 @default.
- W2012147119 cites W2017425597 @default.
- W2012147119 cites W2020338329 @default.
- W2012147119 cites W2026062414 @default.
- W2012147119 cites W2036738269 @default.
- W2012147119 cites W2038166012 @default.
- W2012147119 cites W2038533471 @default.
- W2012147119 cites W2043430554 @default.
- W2012147119 cites W2044202126 @default.
- W2012147119 cites W2044394227 @default.
- W2012147119 cites W2046668457 @default.
- W2012147119 cites W2050686740 @default.
- W2012147119 cites W2051049419 @default.
- W2012147119 cites W2053492096 @default.
- W2012147119 cites W2055090396 @default.
- W2012147119 cites W2055837606 @default.
- W2012147119 cites W2056550628 @default.
- W2012147119 cites W2059005782 @default.
- W2012147119 cites W2060636299 @default.
- W2012147119 cites W2062340785 @default.
- W2012147119 cites W2063631947 @default.
- W2012147119 cites W2065791357 @default.
- W2012147119 cites W2067641275 @default.
- W2012147119 cites W2068222694 @default.
- W2012147119 cites W2068559689 @default.
- W2012147119 cites W2069006374 @default.
- W2012147119 cites W2069726258 @default.
- W2012147119 cites W2072276121 @default.
- W2012147119 cites W2076578471 @default.
- W2012147119 cites W2077338572 @default.
- W2012147119 cites W2079328719 @default.
- W2012147119 cites W2080110676 @default.
- W2012147119 cites W2084213504 @default.
- W2012147119 cites W2086458318 @default.
- W2012147119 cites W2086710585 @default.
- W2012147119 cites W2086793852 @default.
- W2012147119 cites W2086815992 @default.
- W2012147119 cites W2087670121 @default.
- W2012147119 cites W2088402079 @default.
- W2012147119 cites W2091481119 @default.
- W2012147119 cites W2093779539 @default.
- W2012147119 cites W2101958915 @default.
- W2012147119 cites W2111773486 @default.
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- W2012147119 cites W2165193145 @default.
- W2012147119 cites W2166092648 @default.
- W2012147119 cites W2230728100 @default.
- W2012147119 cites W2496111147 @default.
- W2012147119 cites W2504425761 @default.
- W2012147119 cites W4211217388 @default.
- W2012147119 cites W4235761954 @default.
- W2012147119 cites W4247804542 @default.
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- W2012147119 doi "https://doi.org/10.1063/1.2741529" @default.
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