Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100746952> ?p ?o ?g. }
- W3100746952 abstract "In this study, we have calculated single-electron energy spectra via the Green’s function based on the coupled-cluster singles and doubles (GFCCSD) method for isolated atoms from H to Ne. In order to check the accuracy of the GFCCSD method, we compared the results with the exact ones calculated from the full-configuration interaction. Consequently, we have found that the GFCCSD method reproduces not only the correct quasiparticle peaks but also satellite ones by comparing the exact spectra with the 6-31G basis set. It is also found that open-shell atoms such as C atom exhibit Mott gaps at the Fermi level, which the exact density-functional theory fails to describe. The GFCCSD successfully reproduces the Mott highest-occupied molecular orbital and lowest-unoccupied molecular orbital gaps even quantitatively. We also discussed the origin of satellite peaks as shake-up effects by checking the components of wave function of the satellite peaks. The GFCCSD is a novel cutting edge to investigate the electronic states in detail." @default.
- W3100746952 created "2020-11-23" @default.
- W3100746952 creator A5002463006 @default.
- W3100746952 creator A5004569261 @default.
- W3100746952 creator A5018114478 @default.
- W3100746952 creator A5025900726 @default.
- W3100746952 date "2018-07-19" @default.
- W3100746952 modified "2023-10-16" @default.
- W3100746952 title "Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations" @default.
- W3100746952 cites W1702302023 @default.
- W3100746952 cites W1965288006 @default.
- W3100746952 cites W1966156734 @default.
- W3100746952 cites W1970425525 @default.
- W3100746952 cites W1981368803 @default.
- W3100746952 cites W1982356449 @default.
- W3100746952 cites W1983140812 @default.
- W3100746952 cites W1987686027 @default.
- W3100746952 cites W1988150410 @default.
- W3100746952 cites W1991179758 @default.
- W3100746952 cites W1995204673 @default.
- W3100746952 cites W2003193361 @default.
- W3100746952 cites W2004095105 @default.
- W3100746952 cites W2006022624 @default.
- W3100746952 cites W2008348370 @default.
- W3100746952 cites W2011327487 @default.
- W3100746952 cites W2014094922 @default.
- W3100746952 cites W2017904057 @default.
- W3100746952 cites W2018399067 @default.
- W3100746952 cites W2021798130 @default.
- W3100746952 cites W2022937698 @default.
- W3100746952 cites W2023390323 @default.
- W3100746952 cites W2024353350 @default.
- W3100746952 cites W2029950193 @default.
- W3100746952 cites W2030976617 @default.
- W3100746952 cites W2037768897 @default.
- W3100746952 cites W2039689372 @default.
- W3100746952 cites W2040219444 @default.
- W3100746952 cites W2042484811 @default.
- W3100746952 cites W2042982066 @default.
- W3100746952 cites W2052637367 @default.
- W3100746952 cites W2055363965 @default.
- W3100746952 cites W2056898105 @default.
- W3100746952 cites W2066481445 @default.
- W3100746952 cites W2073158391 @default.
- W3100746952 cites W2082347469 @default.
- W3100746952 cites W2092149769 @default.
- W3100746952 cites W2098614082 @default.
- W3100746952 cites W2114450344 @default.
- W3100746952 cites W2128539389 @default.
- W3100746952 cites W2140467282 @default.
- W3100746952 cites W2140886907 @default.
- W3100746952 cites W2161516432 @default.
- W3100746952 cites W2215785532 @default.
- W3100746952 cites W2230728100 @default.
- W3100746952 cites W2322025398 @default.
- W3100746952 cites W2324835313 @default.
- W3100746952 cites W2408907634 @default.
- W3100746952 cites W2562652668 @default.
- W3100746952 cites W2567723165 @default.
- W3100746952 cites W2736811754 @default.
- W3100746952 cites W2963949860 @default.
- W3100746952 cites W3102909809 @default.
- W3100746952 cites W3106481551 @default.
- W3100746952 doi "https://doi.org/10.1063/1.5029536" @default.
- W3100746952 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30037268" @default.
- W3100746952 hasPublicationYear "2018" @default.
- W3100746952 type Work @default.
- W3100746952 sameAs 3100746952 @default.
- W3100746952 citedByCount "11" @default.
- W3100746952 countsByYear W31007469522018 @default.
- W3100746952 countsByYear W31007469522019 @default.
- W3100746952 countsByYear W31007469522020 @default.
- W3100746952 countsByYear W31007469522021 @default.
- W3100746952 crossrefType "journal-article" @default.
- W3100746952 hasAuthorship W3100746952A5002463006 @default.
- W3100746952 hasAuthorship W3100746952A5004569261 @default.
- W3100746952 hasAuthorship W3100746952A5018114478 @default.
- W3100746952 hasAuthorship W3100746952A5025900726 @default.
- W3100746952 hasBestOaLocation W31007469522 @default.
- W3100746952 hasConcept C121332964 @default.
- W3100746952 hasConcept C136479403 @default.
- W3100746952 hasConcept C139358910 @default.
- W3100746952 hasConcept C149635348 @default.
- W3100746952 hasConcept C152365726 @default.
- W3100746952 hasConcept C164866538 @default.
- W3100746952 hasConcept C184779094 @default.
- W3100746952 hasConcept C185592680 @default.
- W3100746952 hasConcept C19637589 @default.
- W3100746952 hasConcept C199360897 @default.
- W3100746952 hasConcept C32909587 @default.
- W3100746952 hasConcept C37649677 @default.
- W3100746952 hasConcept C41008148 @default.
- W3100746952 hasConcept C41999313 @default.
- W3100746952 hasConcept C4839761 @default.
- W3100746952 hasConcept C54101563 @default.
- W3100746952 hasConcept C58312451 @default.
- W3100746952 hasConcept C62520636 @default.
- W3100746952 hasConcept C65956243 @default.
- W3100746952 hasConceptScore W3100746952C121332964 @default.
- W3100746952 hasConceptScore W3100746952C136479403 @default.