Optimized local basis set for Kohn-Sham density functional theory

JOURNAL OF COMPUTATIONAL PHYSICS

卷:231

Article

Lin, Lin¹  Lu, Jianfeng²  Ying, Lexing^3,4  E, Weinan^5,6,7 

[1] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA

[2] NYU, Courant Inst Math Sci, New York, NY 10012 USA

[3] Univ Texas Austin, Dept Math, Austin, TX 78712 USA

[4] Univ Texas Austin, ICES, Austin, TX 78712 USA

[5] Princeton Univ, Dept Math, Princeton, NJ 08544 USA

[6] Princeton Univ, PACM, Princeton, NJ 08544 USA

[7] Peking Univ, Beijing Int Ctr Math Res, Beijing 100871, Peoples R China

关键词: Electronic structure;    Kohn-Sham density functional theory;    Optimized local basis set;    Discontinuous Galerkin;    Trace minimization;    Molecular dynamics;    Pulay force;    GMRES;    Preconditioning;   

DOI  :  10.1016/j.jcp.2012.03.009

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

Free