Numerically exact diffusion coefficients for lattice systems with periodic boundary conditions. II. Numerical approach and applications

摘要

In the first part of this short series [Mercier Slater and Guo, J. Chys. 110, 6050 (1999), preceding paper], we derived two algebraically exact methods to calculate the scaled diffusion coefficient D~* of a particle in a lattice system with immobile obstacles and periodic boundary conditions. We showed that the method based on the Nernst-Einstein relation was much more powerful than the one based on first passage times. Indeed, the former simply reduces the problem to the solution of a system of linear equations. In this article, we now describe and test a numerical implementation for this method. We also use this implementation to treat several applications in order to demonstrate both its validity and its power.