Matches in SemOpenAlex for { <https://semopenalex.org/work/W3040252452> ?p ?o ?g. }
- W3040252452 endingPage "16481" @default.
- W3040252452 startingPage "16467" @default.
- W3040252452 abstract "The exact energy functional of density functional theory (DFT) is well known to obey various constraints. Three conditions that must be obeyed by the exact energy functional, but may or may not be obeyed by approximate ones, are often pointed out as important in general and for accurate computation of spectroscopic observables in particular. These are: (1) piecewise linearity as a function of the fractional particle number, (2) freedom from one-electron self-interaction, and (3) for a finite system, the functional derivative with respect to the density results in an asymptotic -1/r potential (in Hartree atomic units), where r is the distance from the system center. In this overview, we explain what these conditions are, what they address, and why each one is of importance for spectroscopy. We then show, using specific examples from the literature, that these three properties are related, but are not equivalent and need to be assessed individually." @default.
- W3040252452 created "2020-07-10" @default.
- W3040252452 creator A5003341974 @default.
- W3040252452 creator A5054788297 @default.
- W3040252452 date "2020-01-01" @default.
- W3040252452 modified "2023-10-13" @default.
- W3040252452 title "Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional" @default.
- W3040252452 cites W144012304 @default.
- W3040252452 cites W1501145371 @default.
- W3040252452 cites W1527463496 @default.
- W3040252452 cites W1561273442 @default.
- W3040252452 cites W1614843501 @default.
- W3040252452 cites W1756216110 @default.
- W3040252452 cites W1840376913 @default.
- W3040252452 cites W1909109164 @default.
- W3040252452 cites W1965173894 @default.
- W3040252452 cites W1968919969 @default.
- W3040252452 cites W1970444805 @default.
- W3040252452 cites W1970512969 @default.
- W3040252452 cites W1970697506 @default.
- W3040252452 cites W1971636610 @default.
- W3040252452 cites W1973070144 @default.
- W3040252452 cites W1974126996 @default.
- W3040252452 cites W1974943505 @default.
- W3040252452 cites W1976454203 @default.
- W3040252452 cites W1976798212 @default.
- W3040252452 cites W1977450122 @default.
- W3040252452 cites W1978288586 @default.
- W3040252452 cites W1978571574 @default.
- W3040252452 cites W1979178919 @default.
- W3040252452 cites W1979283539 @default.
- W3040252452 cites W1980197072 @default.
- W3040252452 cites W1981368803 @default.
- W3040252452 cites W1983588250 @default.
- W3040252452 cites W1983852130 @default.
- W3040252452 cites W1984806160 @default.
- W3040252452 cites W1986783124 @default.
- W3040252452 cites W1986892587 @default.
- W3040252452 cites W1987198520 @default.
- W3040252452 cites W1991300868 @default.
- W3040252452 cites W1991713655 @default.
- W3040252452 cites W1992643859 @default.
- W3040252452 cites W1993506739 @default.
- W3040252452 cites W1993898990 @default.
- W3040252452 cites W1996124131 @default.
- W3040252452 cites W1997287748 @default.
- W3040252452 cites W1998732907 @default.
- W3040252452 cites W2000500972 @default.
- W3040252452 cites W2001064502 @default.
- W3040252452 cites W2001177502 @default.
- W3040252452 cites W2003174580 @default.
- W3040252452 cites W2003251109 @default.
- W3040252452 cites W2003430253 @default.
- W3040252452 cites W2004630392 @default.
- W3040252452 cites W2008423326 @default.
- W3040252452 cites W2008454541 @default.
- W3040252452 cites W2012279747 @default.
- W3040252452 cites W2013111813 @default.
- W3040252452 cites W2013755671 @default.
- W3040252452 cites W2015313768 @default.
- W3040252452 cites W2017425597 @default.
- W3040252452 cites W2017629110 @default.
- W3040252452 cites W2017882766 @default.
- W3040252452 cites W2019173319 @default.
- W3040252452 cites W2020330902 @default.
- W3040252452 cites W2020338329 @default.
- W3040252452 cites W2020552009 @default.
- W3040252452 cites W2020828451 @default.
- W3040252452 cites W2022232974 @default.
- W3040252452 cites W2023271753 @default.
- W3040252452 cites W2023390323 @default.
- W3040252452 cites W2025299424 @default.
- W3040252452 cites W2028054907 @default.
- W3040252452 cites W2028549455 @default.
- W3040252452 cites W2028982492 @default.
- W3040252452 cites W2030546362 @default.
- W3040252452 cites W2030976617 @default.
- W3040252452 cites W2033425084 @default.
- W3040252452 cites W2033431655 @default.
- W3040252452 cites W2034840846 @default.
- W3040252452 cites W2035879838 @default.
- W3040252452 cites W2038166012 @default.
- W3040252452 cites W2038227806 @default.
- W3040252452 cites W2039715700 @default.
- W3040252452 cites W2040302858 @default.
- W3040252452 cites W2043691039 @default.
- W3040252452 cites W2044240073 @default.
- W3040252452 cites W2044913987 @default.
- W3040252452 cites W2045162020 @default.
- W3040252452 cites W2046097560 @default.
- W3040252452 cites W2046668457 @default.
- W3040252452 cites W2047570695 @default.
- W3040252452 cites W2048599061 @default.
- W3040252452 cites W2049461897 @default.
- W3040252452 cites W2050678421 @default.
- W3040252452 cites W2051577246 @default.
- W3040252452 cites W2051648115 @default.
- W3040252452 cites W2052269441 @default.