Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078018986> ?p ?o ?g. }
- W2078018986 abstract "Using a reverse-engineering method we construct a meta-generalized gradient approximation (meta-GGA) angle-averaged exchange-correlation hole model which has a general applicability. It satisfies known exact hole constraints and can exactly recover the exchange-correlation energy density of any reasonable meta-GGA exchange-correlation energy functional satisfying a minimal set of exact properties. The hole model is applied to several non-empirical meta-GGA functionals: the Tao-Perdew-Staroverov-Scuseria (TPSS), the revised TPSS (revTPSS) and the recently Balanced LOCalization (BLOC) meta-GGA of L.A. Constantin, E. Fabiano, and F. Della Sala, (J. Chem. Theory Comput. 9, 2256 (2013)). The empirical M06-L meta-GGA functional is also considered. Real-space analyses of atoms and ions as well as wave-vector analyses of jellium surface energies, show that the meta-GGA hole models, in particular the BLOC one, are very realistic and can reproduce many features of benchmark XC holes. In addition, the BLOC hole model can be used to estimate with good accuracy the Coulomb hole radius of small atoms and ions. Thus, the proposed meta-GGA hole models provide a valuable tool to validate in detail existing meta-GGA functionals, and can be further used in the development of DFT methods beyond the semilocal level of theory." @default.
- W2078018986 created "2016-06-24" @default.
- W2078018986 creator A5028212281 @default.
- W2078018986 creator A5038671203 @default.
- W2078018986 creator A5056809505 @default.
- W2078018986 date "2013-09-06" @default.
- W2078018986 modified "2023-10-16" @default.
- W2078018986 title "Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals" @default.
- W2078018986 cites W1624531027 @default.
- W2078018986 cites W1782528578 @default.
- W2078018986 cites W1964543711 @default.
- W2078018986 cites W1966675614 @default.
- W2078018986 cites W1967164768 @default.
- W2078018986 cites W1983027430 @default.
- W2078018986 cites W1987514218 @default.
- W2078018986 cites W1992725819 @default.
- W2078018986 cites W1995953214 @default.
- W2078018986 cites W2001753500 @default.
- W2078018986 cites W2001823353 @default.
- W2078018986 cites W2005506333 @default.
- W2078018986 cites W2014068089 @default.
- W2078018986 cites W2016351523 @default.
- W2078018986 cites W2020199564 @default.
- W2078018986 cites W2020618854 @default.
- W2078018986 cites W2020797380 @default.
- W2078018986 cites W2025808974 @default.
- W2078018986 cites W2032719166 @default.
- W2078018986 cites W2033212594 @default.
- W2078018986 cites W2036330668 @default.
- W2078018986 cites W2043858812 @default.
- W2078018986 cites W2045435773 @default.
- W2078018986 cites W2046379387 @default.
- W2078018986 cites W2047644723 @default.
- W2078018986 cites W2052003880 @default.
- W2078018986 cites W2055026040 @default.
- W2078018986 cites W2057431797 @default.
- W2078018986 cites W2057815662 @default.
- W2078018986 cites W2061199289 @default.
- W2078018986 cites W2063405326 @default.
- W2078018986 cites W2063430822 @default.
- W2078018986 cites W2065115647 @default.
- W2078018986 cites W2067428306 @default.
- W2078018986 cites W2069508075 @default.
- W2078018986 cites W2072034481 @default.
- W2078018986 cites W2076904252 @default.
- W2078018986 cites W2080476863 @default.
- W2078018986 cites W2083705249 @default.
- W2078018986 cites W2085336624 @default.
- W2078018986 cites W2086457107 @default.
- W2078018986 cites W2086619027 @default.
- W2078018986 cites W2088902741 @default.
- W2078018986 cites W2102867322 @default.
- W2078018986 cites W2117894566 @default.
- W2078018986 cites W2141108649 @default.
- W2078018986 cites W2142501550 @default.
- W2078018986 cites W2150195378 @default.
- W2078018986 cites W2150697053 @default.
- W2078018986 cites W2230728100 @default.
- W2078018986 cites W2314134555 @default.
- W2078018986 cites W2315680293 @default.
- W2078018986 cites W2315782355 @default.
- W2078018986 cites W2316749145 @default.
- W2078018986 cites W2318949383 @default.
- W2078018986 cites W2319588954 @default.
- W2078018986 cites W2320381313 @default.
- W2078018986 cites W2323062701 @default.
- W2078018986 cites W2323559904 @default.
- W2078018986 cites W2328198700 @default.
- W2078018986 cites W3103356315 @default.
- W2078018986 cites W4250336276 @default.
- W2078018986 cites W4300816443 @default.
- W2078018986 doi "https://doi.org/10.1103/physrevb.88.125112" @default.
- W2078018986 hasPublicationYear "2013" @default.
- W2078018986 type Work @default.
- W2078018986 sameAs 2078018986 @default.
- W2078018986 citedByCount "39" @default.
- W2078018986 countsByYear W20780189862014 @default.
- W2078018986 countsByYear W20780189862015 @default.
- W2078018986 countsByYear W20780189862016 @default.
- W2078018986 countsByYear W20780189862017 @default.
- W2078018986 countsByYear W20780189862018 @default.
- W2078018986 countsByYear W20780189862019 @default.
- W2078018986 countsByYear W20780189862020 @default.
- W2078018986 countsByYear W20780189862021 @default.
- W2078018986 countsByYear W20780189862022 @default.
- W2078018986 countsByYear W20780189862023 @default.
- W2078018986 crossrefType "journal-article" @default.
- W2078018986 hasAuthorship W2078018986A5028212281 @default.
- W2078018986 hasAuthorship W2078018986A5038671203 @default.
- W2078018986 hasAuthorship W2078018986A5056809505 @default.
- W2078018986 hasBestOaLocation W20780189862 @default.
- W2078018986 hasConcept C121332964 @default.
- W2078018986 hasConcept C14323908 @default.
- W2078018986 hasConcept C147120987 @default.
- W2078018986 hasConcept C152365726 @default.
- W2078018986 hasConcept C178635117 @default.
- W2078018986 hasConcept C38652104 @default.
- W2078018986 hasConcept C41008148 @default.
- W2078018986 hasConcept C62520636 @default.
- W2078018986 hasConcept C9342510 @default.