The Dirac equation in quantum chemistry : strategies to overcome the current computational problems
Copyright 2002 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 8 vom: 15. Juni, Seite 759-66 |
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| 1. Verfasser: | |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2002 Wiley Periodicals, Inc. A perspective on the use of the relativistic Dirac equation in quantum chemistry is given. It is demonstrated that many of the computational problems that plague the current implementations of the different electronic structure methods can be overcome by utilizing the locality of the small component wave function and density. Possible applications of such new and more efficient formulations are discussed |
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| Beschreibung: | Date Completed 21.10.2002 Date Revised 03.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |