Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model

A new efficient method is developed for solving integral equations based on the reference interaction site model (RISM) of molecular liquids. The method proposes the expansion of site–site correlation functions into the wavelet series and further calculations of the approximating coefficients. To so...

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Veröffentlicht in:Journal of computational chemistry Jg. 25; H. 11; S. 1369 - 1377
Hauptverfasser: Chuev, Gennady N., Fedorov, Maxim V.
Format: Journal Article
Sprache:Englisch
Veröffentlicht: New York John Wiley & Sons, Inc 01.08.2004
Wiley Subscription Services, Inc
Schlagworte:
Algorithms
hybrid scheme
integral equations
Molecules
reference interaction model
Tests
Water
wavelet basis set
ISSN:0192-8651, 1096-987X
Online-Zugang:Volltext
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Zusammenfassung:A new efficient method is developed for solving integral equations based on the reference interaction site model (RISM) of molecular liquids. The method proposes the expansion of site–site correlation functions into the wavelet series and further calculations of the approximating coefficients. To solve the integral equations we have applied the hybrid scheme in which the coarse part of the solution is calculated by wavelets with the use of the Newton–Raphson procedure, while the fine part is evaluated by the direct iterations. The Coifman 2 basis set is employed for the wavelet treatment of the coarse solution. This wavelet basis set provides compact and accurate approximation of site–site correlation functions so that the number of basis functions and the amplitude of the fine part of solution decrease sufficiently with respect to those obtained by the conventional scheme. The efficiency of the method is tested by calculations of SPC/E model of water. The results indicated that the total CPU time to obtain solution by the proposed procedure reduces to 20% of that required for the conventional hybrid method. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1369–1377, 2004
Bibliographie:istex:DEC62DD23DAC6AE2CDC26EE815FB045F540B160C
Centre for Synthesis and Chemical Biology
ark:/67375/WNG-XZQ1KM97-J
Russian Foundation for Basic Research
ArticleID:JCC20068
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ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20068