Matches in SemOpenAlex for { <https://semopenalex.org/work/W1977039470> ?p ?o ?g. }
- W1977039470 abstract "Occupied-orbital dependent (OOD) exchange-correlation functionals hold a particularly prominent place in current developments of density functional theory. Their self-consistent implementation is complicated by the fact that their orbital-dependent parts are not explicit but only implicit functionals of electron density, and the exchange-correlation potential may not be obtained straightforwardly by taking the functional derivative with respect to the density. A two-step procedure is required, in which initially the functional derivatives with respect to the orbitals (FDOs) are obtained, which may then be transformed into local and multiplicative potentials by techniques of the optimized-effective potential. In view of the rather large variety of OOD functionals under current study, we report here general, systematic, and transparent expressions of the FDOs of a generalized OOD functional and additionally a matrix-element version in a basis set of atomic orbitals. Explicit FDOs are for the first time derived and numerically tested for one of the currently most complex examples of an OOD functional, Becke’s real-space model of nondynamical correlation (B05 functional) [J. Chem. Phys. 122, 064101 (2005)]." @default.
- W1977039470 created "2016-06-24" @default.
- W1977039470 creator A5051953276 @default.
- W1977039470 creator A5089111876 @default.
- W1977039470 date "2009-08-25" @default.
- W1977039470 modified "2023-10-10" @default.
- W1977039470 title "On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional" @default.
- W1977039470 cites W1964543711 @default.
- W1977039470 cites W1965452714 @default.
- W1977039470 cites W1971104057 @default.
- W1977039470 cites W1971875489 @default.
- W1977039470 cites W1973443083 @default.
- W1977039470 cites W1974943505 @default.
- W1977039470 cites W1976486532 @default.
- W1977039470 cites W1977959479 @default.
- W1977039470 cites W1978519105 @default.
- W1977039470 cites W1981353016 @default.
- W1977039470 cites W1981368803 @default.
- W1977039470 cites W1982356449 @default.
- W1977039470 cites W1983656816 @default.
- W1977039470 cites W1984614201 @default.
- W1977039470 cites W1988347626 @default.
- W1977039470 cites W1989246201 @default.
- W1977039470 cites W1996943850 @default.
- W1977039470 cites W2000365337 @default.
- W1977039470 cites W2000576171 @default.
- W1977039470 cites W2001823353 @default.
- W1977039470 cites W2002187189 @default.
- W1977039470 cites W2003585036 @default.
- W1977039470 cites W2004333877 @default.
- W1977039470 cites W2009867601 @default.
- W1977039470 cites W2010519609 @default.
- W1977039470 cites W2011049879 @default.
- W1977039470 cites W2013183108 @default.
- W1977039470 cites W2013226985 @default.
- W1977039470 cites W2016897276 @default.
- W1977039470 cites W2019173319 @default.
- W1977039470 cites W2019769300 @default.
- W1977039470 cites W2023252900 @default.
- W1977039470 cites W2023271753 @default.
- W1977039470 cites W2026961388 @default.
- W1977039470 cites W2028387318 @default.
- W1977039470 cites W2030687437 @default.
- W1977039470 cites W2032719166 @default.
- W1977039470 cites W2034756256 @default.
- W1977039470 cites W2037588537 @default.
- W1977039470 cites W2037819819 @default.
- W1977039470 cites W2038166012 @default.
- W1977039470 cites W2038533471 @default.
- W1977039470 cites W2038955763 @default.
- W1977039470 cites W2039131705 @default.
- W1977039470 cites W2039177845 @default.
- W1977039470 cites W2042432049 @default.
- W1977039470 cites W2042612583 @default.
- W1977039470 cites W2042829847 @default.
- W1977039470 cites W2043858812 @default.
- W1977039470 cites W2045162020 @default.
- W1977039470 cites W2046270983 @default.
- W1977039470 cites W2051699703 @default.
- W1977039470 cites W2053171774 @default.
- W1977039470 cites W2059175253 @default.
- W1977039470 cites W2062852634 @default.
- W1977039470 cites W2063405326 @default.
- W1977039470 cites W2063668243 @default.
- W1977039470 cites W2065311526 @default.
- W1977039470 cites W2066347240 @default.
- W1977039470 cites W2067859509 @default.
- W1977039470 cites W2075670208 @default.
- W1977039470 cites W2077528747 @default.
- W1977039470 cites W2079071471 @default.
- W1977039470 cites W2079460619 @default.
- W1977039470 cites W2079559958 @default.
- W1977039470 cites W2079935930 @default.
- W1977039470 cites W2082524741 @default.
- W1977039470 cites W2082963078 @default.
- W1977039470 cites W2086457107 @default.
- W1977039470 cites W2086957099 @default.
- W1977039470 cites W2090135568 @default.
- W1977039470 cites W2090280614 @default.
- W1977039470 cites W2090542729 @default.
- W1977039470 cites W2092051166 @default.
- W1977039470 cites W2093779539 @default.
- W1977039470 cites W2095100262 @default.
- W1977039470 cites W2097064669 @default.
- W1977039470 cites W2117307259 @default.
- W1977039470 cites W2129919603 @default.
- W1977039470 cites W2134344701 @default.
- W1977039470 cites W2143981217 @default.
- W1977039470 cites W2167084444 @default.
- W1977039470 cites W2619609791 @default.
- W1977039470 cites W4241619456 @default.
- W1977039470 doi "https://doi.org/10.1063/1.3205003" @default.
- W1977039470 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19725604" @default.
- W1977039470 hasPublicationYear "2009" @default.
- W1977039470 type Work @default.
- W1977039470 sameAs 1977039470 @default.
- W1977039470 citedByCount "25" @default.
- W1977039470 countsByYear W19770394702012 @default.
- W1977039470 countsByYear W19770394702013 @default.
- W1977039470 countsByYear W19770394702014 @default.