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

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

1998-11-13

arxiv.org/abs/cond-mat/9811178v1

Physics

Condensed Matter

Materials Science

13 pages, 2 figures

Scientific paper

10.1016/S0010-4655(98)00202-1

We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its roots the Hohenberg-Kohn theorem and solves directly for the electron density; single--particle wave functions are only used as auxiliary quantities. The method has been implemented for symmetric ``slabs'' of jellium as well as for spherical jellium clusters. Starting from very rough guesses for the initial electron density, convergence is reached within a few iterations. The iterations are driven by the static electric susceptibility.

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