Kl. Aminov et Jb. Pedersen, IMPROVED FINITE-DIFFERENCE CALCULATION OF MAGNETIC-FIELD EFFECTS - INCLUSION OF ANALYTIC ASYMPTOTICS, Chemical physics, 193(3), 1995, pp. 297-308
In the usual finite difference calculations of magnetic field effects
the accuracy decreases and the number of required discretization point
s increases with decreasing magnetic interaction. By matching the nume
rical results with the asymptotic analytic solution we obtain a consis
tently high accuracy for a very small number of discretization points
(of the order of 10) independent of the size of the magnetic interacti
on. The matching is incorporated into the standard algorithm by changi
ng one of the boundary conditions which becomes spin dependent. A simp
le rule is given for the optimal position of the matching boundary con
dition. The method is tested both for free diffusion and for diffusion
in a strong Coulombic field.