A rapidly converging algorithm for solving the Kohn—Sham and related equations in electronic structure theory Original Research Article

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 in 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.