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

Journal Article · Fri Jun 10 04:00:00 EDT 2011 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2011.03.018· OSTI ID:21499752

Suryanarayana, Phanish ^[1]; Bhattacharya, Kaushik ^[1]; Ortiz, Michael ^[1]

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1. Division of Engineering and Applied Science, California Institute of Technology, CA 91125 (United States)

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.

• OSTI ID: 21499752
• Journal Information: Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 13 Vol. 230; ISSN JCTPAH; ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
APPROXIMATIONS
CALCULATION METHODS
DENSITY FUNCTIONAL METHOD
ENTROPY
FUNCTIONS
PERIODICITY
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
VARIATIONAL METHODS
VARIATIONS