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The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite
Author(s) -
Franchini Mirko,
Philipsen Pierre Herman Theodoor,
Visscher Lucas
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23323
Subject(s) - scheme (mathematics) , fuzzy logic , voronoi diagram , computer science , grid , algorithm , computational science , theoretical computer science , mathematics , mathematical optimization , artificial intelligence , geometry , mathematical analysis
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. © 2013 Wiley Periodicals, Inc.