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.