Regional self-interaction correction of density functional theory
Copyright 2003 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 13 vom: 25. Okt., Seite 1592-8 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. We propose a new simple scheme for self-interaction correction (SIC) of exchange functionals in the density functional theory. In the new scheme, exchange energies are corrected by substituting exchange self-interactions for exchange functionals in regions of self-interaction. To classify the regions of self-interaction, we take advantage of the property of the total kinetic energy density approaching the Weizsäcker density in the case of electrons in isolated orbitals. The scheme differs from conventional SIC methods in that it produces optimized molecular structures. Applying the scheme to the calculation of reaction energy barriers showed that it provides a clear improvement in cases where the barriers are underestimated by conventional "pure" functionals. In particular, we found that this scheme even reproduces a transition state that is not given by pure functionals |
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| Beschreibung: | Date Completed 24.02.2004 Date Revised 19.08.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |