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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