An efficient Gauss-Newton-like method for the numerical solution of the Ornstein-Zernike integral equation for a class of fluid models (Q1339511): Difference between revisions

A numerical algorithm for solving the Ornstein-Zernike integral equation of statistical mechanics is described for the class of fluids composed of molecules with axially symmetric interactions. The algorithm achieves a high degree of computational efficiency by combining iterative linearization of the most complex portion of the kernel with a combination of Newton-Raphson and Picard iteration methods for the resulting approximate equation. An example calculation is given illustrating the use of the algorithm for the hard prolate ellipsoid fluid.