Subject: Poisson equation

From: <[email-masked]>
Date: Fri, 8 Apr 1994 12:57:14 -0600

Hi Alain!

You wrote:
>I was wondering if anyone out there would have a set of subroutines
>that solve Poisson's equation on a single atom-centred grid (i.e.,
>i already have synthesized the density on a set of radial and angular
>grid points).  Spherical symmetry does not exist since I've decomposed
>the molecule's total density into a sum of atomic contributions.

Two slightly different ways of doing this are described in

    A. D. Becke and R. M. Dickson, JCP 89(5) 2993-2997 (1988), and

    B. Delley, JCP 92(1) 508-517 (1990).

As far as I'm aware, there's nothing in particular to recommend one
method over the other, but I don't think a detailed comparison has ever
been done.

I'll send you private correspondence about the availability of the
software, but I thought the whole list should see this much.

Ross M. Dickson, Dept. of Chemistry, Univ. of Calgary, Alberta, Canada
[email-masked]