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

In the first part of this short series [Mercier Slater and Guo, J. Chem. Ph ys. 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. W e showed that the method based on the Nernst-Einstein relation was much mor e powerful than the one based on first passage times. Indeed, the former si mply reduces the problem to the solution of a system of linear equations. I n this article, we now describe and test a numerical implementation for thi s method. We also use this implementation to treat several applications in order to demonstrate both its validity and its power. (C) 1999 American Ins titute of Physics. [S0021-9606(99)51912-0].