Multigrid solver for the reference interaction site model of molecular liquids theory
Sergiievskyi, Volodymyr P. and Hackbusch, Wolfgang and Fedorov, Maxim V. (2011) Multigrid solver for the reference interaction site model of molecular liquids theory. Journal of Computational Chemistry, 32 (9). pp. 1982-1992. ISSN 0192-8651 (https://doi.org/10.1002/jcc.21783)
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In this article, we propose a new multigrid-based algorithm for solving integral equations of the reference interactions site model (RISM). We also investigate the relationship between the parameters of the algorithm and the numerical accuracy of the hydration free energy calculations by RISM. For this purpose, we analyzed the performance of the method for several numerical tests with polar and nonpolar compounds. The results of this analysis provide some guidelines for choosing an optimal set of parameters to minimize computational expenses. We compared the performance of the proposed multigrid-based method with the one-grid Picard iteration and nested Picard iteration methods. We show that the proposed method is over 30 times faster than the one-grid iteration method, and in the high accuracy regime, it is almost seven times faster than the nested Picard iteration method.
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Item type: Article ID code: 35693 Dates: DateEvent15 July 2011PublishedSubjects: Science > Physics Department: Faculty of Science > Physics
Technology and Innovation Centre > BionanotechnologyDepositing user: Pure Administrator Date deposited: 08 Nov 2011 11:46 Last modified: 11 Nov 2024 10:00 URI: https://strathprints.strath.ac.uk/id/eprint/35693