Multigrid solver for the reference interaction site model of molecular liquids theory

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 t...

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Bibliographic Details
Published in:Journal of computational chemistry Vol. 32; no. 9; pp. 1982 - 1992
Main Authors: Sergiievskyi, Volodymyr P., Hackbusch, Wolfgang, Fedorov, Maxim V.
Format: Journal Article
Language:English
Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.07.2011
Wiley Subscription Services, Inc
Subjects:
Accuracy
Algorithms
hydration free energy
integral equation theory
Integral equations
Molecular chemistry
multigrid
RISM
ISSN:0192-8651, 1096-987X, 1096-987X
Online Access:Get full text
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Summary: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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Bibliography:ark:/67375/WNG-VTQPHF50-6
Deutsche Forschungsgemeinschaft (DFG)-German Research Foundation - No. FE 1156/2-1
ArticleID:JCC21783
istex:BF0B8D4B5D1AABDF7B06A349FA088AE7DD5142AC
49‐(0)‐341‐9959‐804; fax: +49‐(0)‐341‐9959‐999
SourceType-Scholarly Journals-1
ObjectType-Feature-1
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.21783