Matches in SemOpenAlex for { <https://semopenalex.org/work/W2765764516> ?p ?o ?g. }
- W2765764516 endingPage "5620" @default.
- W2765764516 startingPage "5616" @default.
- W2765764516 abstract "Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT." @default.
- W2765764516 created "2017-11-10" @default.
- W2765764516 creator A5018863416 @default.
- W2765764516 creator A5021905321 @default.
- W2765764516 creator A5061717048 @default.
- W2765764516 creator A5073787453 @default.
- W2765764516 creator A5082303358 @default.
- W2765764516 date "2017-11-06" @default.
- W2765764516 modified "2023-10-14" @default.
- W2765764516 title "Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error" @default.
- W2765764516 cites W1578202453 @default.
- W2765764516 cites W1643643809 @default.
- W2765764516 cites W1964563936 @default.
- W2765764516 cites W1968241508 @default.
- W2765764516 cites W1973069220 @default.
- W2765764516 cites W1974340396 @default.
- W2765764516 cites W1975152450 @default.
- W2765764516 cites W1980911641 @default.
- W2765764516 cites W1981079715 @default.
- W2765764516 cites W1981368803 @default.
- W2765764516 cites W1983805579 @default.
- W2765764516 cites W1993898990 @default.
- W2765764516 cites W2000798385 @default.
- W2765764516 cites W2008041424 @default.
- W2765764516 cites W2012778107 @default.
- W2765764516 cites W2021735785 @default.
- W2765764516 cites W2023271753 @default.
- W2765764516 cites W2028054907 @default.
- W2765764516 cites W2042490355 @default.
- W2765764516 cites W2043297778 @default.
- W2765764516 cites W2043697437 @default.
- W2765764516 cites W2044913987 @default.
- W2765764516 cites W2047524879 @default.
- W2765764516 cites W2053337631 @default.
- W2765764516 cites W2055837606 @default.
- W2765764516 cites W2057767191 @default.
- W2765764516 cites W2063499853 @default.
- W2765764516 cites W2084053963 @default.
- W2765764516 cites W2086458318 @default.
- W2765764516 cites W2086957099 @default.
- W2765764516 cites W2086975721 @default.
- W2765764516 cites W2102807619 @default.
- W2765764516 cites W2133824255 @default.
- W2765764516 cites W2135261522 @default.
- W2765764516 cites W2138689974 @default.
- W2765764516 cites W2143981217 @default.
- W2765764516 cites W2148284063 @default.
- W2765764516 cites W2150195378 @default.
- W2765764516 cites W2150697053 @default.
- W2765764516 cites W2155642703 @default.
- W2765764516 cites W2159254255 @default.
- W2765764516 cites W2229932346 @default.
- W2765764516 cites W2230728100 @default.
- W2765764516 cites W2233554590 @default.
- W2765764516 cites W2247366927 @default.
- W2765764516 cites W2264920331 @default.
- W2765764516 cites W2331732708 @default.
- W2765764516 cites W2334500547 @default.
- W2765764516 cites W2334834737 @default.
- W2765764516 cites W2491137177 @default.
- W2765764516 cites W2561527643 @default.
- W2765764516 cites W2564332704 @default.
- W2765764516 cites W2582354182 @default.
- W2765764516 cites W2727361566 @default.
- W2765764516 cites W3098658824 @default.
- W2765764516 cites W3100345436 @default.
- W2765764516 cites W3155728488 @default.
- W2765764516 cites W4235761954 @default.
- W2765764516 doi "https://doi.org/10.1021/acs.jpclett.7b02705" @default.
- W2765764516 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29090926" @default.
- W2765764516 hasPublicationYear "2017" @default.
- W2765764516 type Work @default.
- W2765764516 sameAs 2765764516 @default.
- W2765764516 citedByCount "27" @default.
- W2765764516 countsByYear W27657645162018 @default.
- W2765764516 countsByYear W27657645162019 @default.
- W2765764516 countsByYear W27657645162020 @default.
- W2765764516 countsByYear W27657645162021 @default.
- W2765764516 countsByYear W27657645162022 @default.
- W2765764516 countsByYear W27657645162023 @default.
- W2765764516 crossrefType "journal-article" @default.
- W2765764516 hasAuthorship W2765764516A5018863416 @default.
- W2765764516 hasAuthorship W2765764516A5021905321 @default.
- W2765764516 hasAuthorship W2765764516A5061717048 @default.
- W2765764516 hasAuthorship W2765764516A5073787453 @default.
- W2765764516 hasAuthorship W2765764516A5082303358 @default.
- W2765764516 hasConcept C121332964 @default.
- W2765764516 hasConcept C121864883 @default.
- W2765764516 hasConcept C12713177 @default.
- W2765764516 hasConcept C147597530 @default.
- W2765764516 hasConcept C152365726 @default.
- W2765764516 hasConcept C185592680 @default.
- W2765764516 hasConcept C2524010 @default.
- W2765764516 hasConcept C33923547 @default.
- W2765764516 hasConcept C62520636 @default.
- W2765764516 hasConcept C70050531 @default.
- W2765764516 hasConceptScore W2765764516C121332964 @default.
- W2765764516 hasConceptScore W2765764516C121864883 @default.