The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite
Copyright © 2013 Wiley-Liss, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 34(2013), 21 vom: 05. Aug., Seite 1819-27 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright © 2013 Wiley-Liss, Inc. In this article, we document a new implementation of the fuzzy cells scheme for numerical integration in polyatomic systems [Becke, J. Chem. Phys. 1998, 88, 2547] and compare its efficiency and accuracy with respect to an integration scheme based on the Voronoi space partitioning. We show that the accuracy of both methods is comparable, but that the fuzzy cells scheme is better suited for geometry optimization. For this method, we also introduce the locally dense grid concept and present a proof-of-concept application |
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| Beschreibung: | Date Completed 13.01.2014 Date Revised 01.07.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23323 |