Document Detail

Multigrid solver for the reference interaction site model of molecular liquids theory.
MedLine Citation:
PMID:  21455965     Owner:  NLM     Status:  Publisher    
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.
Volodymyr P Sergiievskyi; Wolfgang Hackbusch; Maxim V Fedorov
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-3-31
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  -     Publication Date:  2011 Mar 
Date Detail:
Created Date:  2011-4-1     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2011 Wiley Periodicals, Inc.
Max Planck Institute of Mathematics in the Sciences, Inselstrasse 22, 04103 Leipzig, Germany.
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