Computational aspects

The numerical Hartree-Fock method is based on finite difference approximations. That is, the problem of determining functions is replaced by one of determining values $P_{ja}, j = 1,\ldots,M_a$such that $P_{ja} \approx P(a;r_j)$, at a discrete set of points, $r_j, j=1,\ldots, M_a$ called mesh points or grid points. Differential or integral operators are then replaced by their finite difference analogues. Crucial in this process is the selection of the grid points.
 

2001-01-09