Matches in SemOpenAlex for { <https://semopenalex.org/work/W2783270059> ?p ?o ?g. }
Showing items 1 to 67 of
67
with 100 items per page.
- W2783270059 abstract "We revisit the two derivations of the PBE correlation functional: The real-space cut-off of the exchange-correlation hole and the imposition of exact conditions. These differ in the Lieb-Simon limit, exemplified by the scaling of neutral atoms to large $N$ and $Z$, in which LDA becomes relatively exact. We use the leading correction to this limit for neutral atoms to design an asymptotically corrected correlation GGA as a compromise between these two constructions which becomes relatively more accurate for atoms with increasing atomic number. When paired with a similar correction for exchange, this acGGA satisfies more exact conditions than PBE. Combined with the known $r_s$-dependence of the gradient expansion for correlation, this correction accurately reproduces correlation energies of closed shell atoms down to Be. We test this acGGA for atoms and molecules, finding substantial improvements over PBE, but also showing that optimal global hybrids of acGGA do not improve upon PBE0, and are similar to meta-GGA values. We discuss the relevance of these results to Jacob's ladder of non-empirical density functional construction." @default.
- W2783270059 created "2018-01-26" @default.
- W2783270059 creator A5015773220 @default.
- W2783270059 creator A5035326725 @default.
- W2783270059 creator A5082307304 @default.
- W2783270059 creator A5083823878 @default.
- W2783270059 date "2018-01-05" @default.
- W2783270059 modified "2023-09-26" @default.
- W2783270059 title "Fitting a round peg into a round hole: asympotically correcting the generalized gradient approximation for correlation" @default.
- W2783270059 hasPublicationYear "2018" @default.
- W2783270059 type Work @default.
- W2783270059 sameAs 2783270059 @default.
- W2783270059 citedByCount "0" @default.
- W2783270059 crossrefType "posted-content" @default.
- W2783270059 hasAuthorship W2783270059A5015773220 @default.
- W2783270059 hasAuthorship W2783270059A5035326725 @default.
- W2783270059 hasAuthorship W2783270059A5082307304 @default.
- W2783270059 hasAuthorship W2783270059A5083823878 @default.
- W2783270059 hasConcept C117220453 @default.
- W2783270059 hasConcept C121332964 @default.
- W2783270059 hasConcept C121864883 @default.
- W2783270059 hasConcept C134306372 @default.
- W2783270059 hasConcept C151201525 @default.
- W2783270059 hasConcept C152365726 @default.
- W2783270059 hasConcept C22693506 @default.
- W2783270059 hasConcept C2524010 @default.
- W2783270059 hasConcept C33923547 @default.
- W2783270059 hasConcept C62520636 @default.
- W2783270059 hasConcept C99844830 @default.
- W2783270059 hasConceptScore W2783270059C117220453 @default.
- W2783270059 hasConceptScore W2783270059C121332964 @default.
- W2783270059 hasConceptScore W2783270059C121864883 @default.
- W2783270059 hasConceptScore W2783270059C134306372 @default.
- W2783270059 hasConceptScore W2783270059C151201525 @default.
- W2783270059 hasConceptScore W2783270059C152365726 @default.
- W2783270059 hasConceptScore W2783270059C22693506 @default.
- W2783270059 hasConceptScore W2783270059C2524010 @default.
- W2783270059 hasConceptScore W2783270059C33923547 @default.
- W2783270059 hasConceptScore W2783270059C62520636 @default.
- W2783270059 hasConceptScore W2783270059C99844830 @default.
- W2783270059 hasLocation W27832700591 @default.
- W2783270059 hasOpenAccess W2783270059 @default.
- W2783270059 hasPrimaryLocation W27832700591 @default.
- W2783270059 hasRelatedWork W1571449155 @default.
- W2783270059 hasRelatedWork W1969062643 @default.
- W2783270059 hasRelatedWork W1974353837 @default.
- W2783270059 hasRelatedWork W2005937229 @default.
- W2783270059 hasRelatedWork W2007553616 @default.
- W2783270059 hasRelatedWork W2011079076 @default.
- W2783270059 hasRelatedWork W2014287668 @default.
- W2783270059 hasRelatedWork W2044534675 @default.
- W2783270059 hasRelatedWork W2048181870 @default.
- W2783270059 hasRelatedWork W2084204344 @default.
- W2783270059 hasRelatedWork W2095617172 @default.
- W2783270059 hasRelatedWork W2491816503 @default.
- W2783270059 hasRelatedWork W2521540981 @default.
- W2783270059 hasRelatedWork W2748574070 @default.
- W2783270059 hasRelatedWork W2765823737 @default.
- W2783270059 hasRelatedWork W2894734021 @default.
- W2783270059 hasRelatedWork W2963253641 @default.
- W2783270059 hasRelatedWork W2963936769 @default.
- W2783270059 hasRelatedWork W3039621020 @default.
- W2783270059 hasRelatedWork W3106032808 @default.
- W2783270059 isParatext "false" @default.
- W2783270059 isRetracted "false" @default.
- W2783270059 magId "2783270059" @default.
- W2783270059 workType "article" @default.