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

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

1995-09-25

arxiv.org/abs/chem-ph/9509001v1

Physics

Chemical Physics

21 pages, postscript, three figures included in the postscript. Comput. Phys. Commun., in press. Also available via http://r

Scientific paper

10.1016/0010-4655(95)00116-0

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.

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