Matches in SemOpenAlex for { <https://semopenalex.org/work/W2566493944> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W2566493944 abstract "The need for prediction of accurate electronic binding energies has led to the development of different schemes for combining density functional calculations, typically at the level of the generalized gradient approximation (GGA), with experimental information. We analyze one such scheme by Stevanoviifmmode acute{c}else '{c}fi{} et al. [Phys. Rev. B 85, 115104 (2012)] for predictions of compound enthalpies of formation using fitted elemental-phase reference energies. We show that different versions of GGA with or without +U and a meta-GGA (TPSS) lead to comparable accuracy after fitting the reference energies. Our results also show that the recently developed mBEEF, a Bayesian error estimation functional, gives comparable accuracy with the other functionals even without the fitting. The mBEEF functional furthermore supplies an ensemble estimate of the prediction errors in reasonable agreement with the actual errors. We also show that using the fitting scheme on the mBEEF ensemble leads to improved accuracy including realistic error estimation." @default.
- W2566493944 created "2017-01-06" @default.
- W2566493944 creator A5015929428 @default.
- W2566493944 creator A5079996682 @default.
- W2566493944 date "2015-06-03" @default.
- W2566493944 modified "2023-09-25" @default.
- W2566493944 title "Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies" @default.
- W2566493944 cites W1966720552 @default.
- W2566493944 cites W1967853451 @default.
- W2566493944 cites W1979544533 @default.
- W2566493944 cites W1981368803 @default.
- W2566493944 cites W1986731219 @default.
- W2566493944 cites W1991149034 @default.
- W2566493944 cites W2000290293 @default.
- W2566493944 cites W2023847687 @default.
- W2566493944 cites W2030976617 @default.
- W2566493944 cites W2032719166 @default.
- W2566493944 cites W2035158988 @default.
- W2566493944 cites W2036113194 @default.
- W2566493944 cites W2045738083 @default.
- W2566493944 cites W2065382771 @default.
- W2566493944 cites W2074001047 @default.
- W2566493944 cites W2076759175 @default.
- W2566493944 cites W2087248810 @default.
- W2566493944 cites W2088819993 @default.
- W2566493944 cites W2162653998 @default.
- W2566493944 cites W2230728100 @default.
- W2566493944 cites W2315782355 @default.
- W2566493944 cites W2328928309 @default.
- W2566493944 cites W2962784850 @default.
- W2566493944 doi "https://doi.org/10.1103/physrevb.91.235201" @default.
- W2566493944 hasPublicationYear "2015" @default.
- W2566493944 type Work @default.
- W2566493944 sameAs 2566493944 @default.
- W2566493944 citedByCount "32" @default.
- W2566493944 countsByYear W25664939442016 @default.
- W2566493944 countsByYear W25664939442017 @default.
- W2566493944 countsByYear W25664939442018 @default.
- W2566493944 countsByYear W25664939442019 @default.
- W2566493944 countsByYear W25664939442020 @default.
- W2566493944 countsByYear W25664939442021 @default.
- W2566493944 countsByYear W25664939442022 @default.
- W2566493944 countsByYear W25664939442023 @default.
- W2566493944 crossrefType "journal-article" @default.
- W2566493944 hasAuthorship W2566493944A5015929428 @default.
- W2566493944 hasAuthorship W2566493944A5079996682 @default.
- W2566493944 hasBestOaLocation W25664939442 @default.
- W2566493944 hasConcept C11413529 @default.
- W2566493944 hasConcept C121332964 @default.
- W2566493944 hasConcept C121864883 @default.
- W2566493944 hasConcept C134306372 @default.
- W2566493944 hasConcept C152365726 @default.
- W2566493944 hasConcept C33923547 @default.
- W2566493944 hasConcept C41008148 @default.
- W2566493944 hasConcept C62520636 @default.
- W2566493944 hasConcept C77618280 @default.
- W2566493944 hasConceptScore W2566493944C11413529 @default.
- W2566493944 hasConceptScore W2566493944C121332964 @default.
- W2566493944 hasConceptScore W2566493944C121864883 @default.
- W2566493944 hasConceptScore W2566493944C134306372 @default.
- W2566493944 hasConceptScore W2566493944C152365726 @default.
- W2566493944 hasConceptScore W2566493944C33923547 @default.
- W2566493944 hasConceptScore W2566493944C41008148 @default.
- W2566493944 hasConceptScore W2566493944C62520636 @default.
- W2566493944 hasConceptScore W2566493944C77618280 @default.
- W2566493944 hasIssue "23" @default.
- W2566493944 hasLocation W25664939441 @default.
- W2566493944 hasLocation W25664939442 @default.
- W2566493944 hasOpenAccess W2566493944 @default.
- W2566493944 hasPrimaryLocation W25664939441 @default.
- W2566493944 hasRelatedWork W1521353230 @default.
- W2566493944 hasRelatedWork W1596397513 @default.
- W2566493944 hasRelatedWork W2087258916 @default.
- W2566493944 hasRelatedWork W2088260668 @default.
- W2566493944 hasRelatedWork W2089375346 @default.
- W2566493944 hasRelatedWork W2314394688 @default.
- W2566493944 hasRelatedWork W2394099118 @default.
- W2566493944 hasRelatedWork W2739624643 @default.
- W2566493944 hasRelatedWork W4229450262 @default.
- W2566493944 hasRelatedWork W4280566261 @default.
- W2566493944 hasVolume "91" @default.
- W2566493944 isParatext "false" @default.
- W2566493944 isRetracted "false" @default.
- W2566493944 magId "2566493944" @default.
- W2566493944 workType "article" @default.