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...

Celý popis

Podrobná bibliografia

Vydané v:	Journal of computational chemistry Ročník 32; číslo 9; s. 1982 - 1992
Hlavní autori:	Sergiievskyi, Volodymyr P., Hackbusch, Wolfgang, Fedorov, Maxim V.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.07.2011 Wiley Subscription Services, Inc
Predmet:	Accuracy Algorithms hydration free energy integral equation theory Integral equations Molecular chemistry multigrid RISM
ISSN:	0192-8651, 1096-987X, 1096-987X
On-line prístup:	Získať plný text
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!