Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure
Copyright © 2011 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 14 vom: 15. Nov., Seite 3129-34 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |
| Zusammenfassung: | Copyright © 2011 Wiley Periodicals, Inc. A new scheme that combines conventional matrix diagonalization with the recently proposed diagonalization-free algorithm has been developed to obtain the density matrix for the next self-consistent-field iteration from the Fock matrix of the current iteration. In this manner, the advantages of the two methods are combined. The more rapid convergence of the diagonalization-free algorithm for density matrices rather close to self consistence and the more robust convergence of the conventional matrix diagonalization further away from self-consistence. The scheme has been implemented in the one- and two-component self-consistent-field procedures in the program system TURBOMOLE. The number of iterations is typically reduced by about 10%, but savings are usually much larger for slowly converging cases |
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| Beschreibung: | Date Completed 30.01.2012 Date Revised 06.10.2011 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21877 |