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

• Published in: Journal of computational chemistry 2004-08, Vol.25 (11), p.1369-1377
• Main Authors: Chuev, Gennady N., Fedorov, Maxim V.
• Format: Article
• Language: English
• Subjects: Algorithms; hybrid scheme; integral equations; Molecules; reference interaction model; Tests; Water; wavelet basis set
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.20068

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