Numerical analysis of finite dimensional approximations of Kohn-Sham models

被引：39

作者：

Chen, Huajie ^{[1
]}

Gong, Xingao ^{[2
]}

He, Lianhua ^{[1
]}

Yang, Zhang ^{[1
]}

Zhou, Aihui ^{[1
]}

机构：

[1] Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China

[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

ADVANCES IN COMPUTATIONAL MATHEMATICS | 2013年 / 38卷 / 02期

基金：

美国国家科学基金会;

关键词：

Convergence; Density functional theory; Error estimate; Kohn-Sham equation; Nonlinear eigenvalue problem; GROUND-STATE SOLUTION; ELECTRONIC-STRUCTURE; MINIMIZATION;

D O I：

10.1007/s10444-011-9235-y

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error estimates for ground state energies and solutions. We also provide numerical simulations for several molecular systems that support our theory.

引用

页码：225 / 256

页数：32

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