title: The Becke fuzzy cells integration scheme in the Amsterdam density functional program suite.
abstract: 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.
authors.affiliation: Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV, Amsterdam, The Netherlands.
authors.forename: Mirko
authors.initials: M
authors.lastname: Franchini
authors.forename: Pierre Herman Theodoor
authors.initials: PH
authors.lastname: Philipsen
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher