A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory

We describe a rapidly converging algorithm for solving the Kohn-Sham equati ons and equations of similar structure that appear frequently in calculatio ns of the structure of inhomogeneous electronic many-body systems. The algo rithm has its roots in the Hohenberg-Kohn theorem and solves directly for t he electron density; single-particle wave functions are only used as auxili ary quantities. The method has been implemented for symmetric "slabs" of je llium as well as for spherical jellium clusters. Starting from very rough g uesses for the initial electron density, convergence is reached within a fe w iterations. The iterations are driven by the static electric susceptibili ty. (C) 1999 Published by Elsevier Science B.V.