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Optimized local basis set for Kohn-Sham density functional theory

Author(s): Lin, Lin; Lu, Jianfeng; Ying, Lexing; E, Weinan

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Abstract: We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron energy and the atomic force can be calculated accurately with a small number of basis functions. The Pulay force is systematically controlled and is not required to be calculated, which makes the optimized local basis set an ideal tool for ab initio molecular dynamics and structure optimization. We also propose a preconditioned Newton-GMRES method to obtain the optimized local basis functions in practice. The optimized local basis set is able to achieve high accuracy with a small number of basis functions per atom when applied to a one dimensional model problem. (C) 2012 Elsevier Inc. All rights reserved.
Publication Date: 1-May-2012
Electronic Publication Date: 2-Apr-2012
Citation: Lin, Lin, Lu, Jianfeng, Ying, Lexing, E, Weinan. (2012). Optimized local basis set for Kohn-Sham density functional theory. JOURNAL OF COMPUTATIONAL PHYSICS, 231 (4515 - 4529. doi:10.1016/
DOI: doi:10.1016/
ISSN: 0021-9991
EISSN: 1090-2716
Pages: 4515 - 4529
Type of Material: Journal Article
Version: Author's manuscript

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