A mesh-free convex approximation scheme for Kohn-Sham density functional theory

Authors:
Phanish Suryanarayana;Kaushik Bhattacharya;Michael Ortiz
Affiliations:
Division of Engineering and Applied Science, California Institute of Technology, CA 91125, USA;Division of Engineering and Applied Science, California Institute of Technology, CA 91125, USA;Division of Engineering and Applied Science, California Institute of Technology, CA 91125, USA
Venue:
Journal of Computational Physics
Year:
2011

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Abstract

Density functional theory developed by Hohenberg, Kohn and Sham is a widely accepted, reliable ab initio method. We present a non-periodic, real space, mesh-free convex approximation scheme for Kohn-Sham density functional theory. We rewrite the original variational problem as a saddle point problem and discretize it using basis functions which form the Pareto optimum between competing objectives of maximizing entropy and minimizing the total width of the approximation scheme. We show the utility of the approximation scheme in performing both all-electron and pseudopotential calculations, the results of which are in good agreement with literature.