Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
© 2016 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 37(2016), 31 vom: 05. Dez., Seite 2677-2686 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2016
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't confined atoms correlation energy density-functional theory electron density |
| Zusammenfassung: | © 2016 Wiley Periodicals, Inc. We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be2+ , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be2+ , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 19.07.2018 Date Revised 19.07.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24493 |