Iterative Solution of the Ornstein-Zernike Equation with Various Closures Using Vector Extrapolation

Abstract

The solution of the Ornstein-Zernike equation with various closure approximations is studied. This problem is rewritten as an integral equation that can be solved iteratively on a grid. The convergence of the fixed point iterations is relatively slow. We consider transformations of the sequence of solution vectors using non-linear sequence transformations, so-called vector extrapolation processes. An example is the vector J transformation. The transformed vector sequences turn out to converge considerably faster than the original sequences.

21 pages, postscript, three figures included in the postscript. Comput. Phys. Commun., in press. Also available via http://rchs1.uni-regensburg.de/preprint.html , ftp://rchs1.uni-regensburg.de/pub/preprint , gopher://rchs1.uni-regensburg.de:70/11./pub/preprint

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