Numerical solution of general Hartree-Fock equations for atoms [ ARTICLE ]

CharlotteFroese Fischer

Department of Computer Science, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

Received 22 April 1977, Revised 18 July 1977, Available online 24 September 2004.

 

 

Abstract

Two methods, M1 and $\text{∼M2}$, for improving numerical Hartree-Fock (HF) radial functions during an SCF iteration are considered. It is shown that when rotations are introduced into the SCF process, functions can be improved one at a time, without direct concern over orthonormality conditions. Convergence characteristics for various classes of HF problems are considered. Generally M1 has the faster rate of convergence but when no exchange is present $\text{∼M2}$ is preferable becoming, in effect, inverse iteration with a difference correction. In all cases, except the hydrogenic one, the asymptotic rate of convergence of the SCF process is linear.

 

https://sci-hub.se/https://doi.org/10.1016/0021-9991(78)90006-2