FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS

被引：18

作者：

Dai, Xiaoying ^{[1
]}

Gong, Xingao ^{[2
]}

Yang, Zhang ^{[1
]}

Zhang, Dier ^{[2
]}

Zhou, Aihui ^{[1
]}

机构：

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

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

来源：

MULTISCALE MODELING & SIMULATION | 2011年 / 9卷 / 01期

基金：

国家高技术研究发展计划(863计划); 美国国家科学基金会;

关键词：

eigenvalue; electronic structure; finite element; finite volume; high order; symmetric; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; GROUND-STATE SOLUTION; ELEMENT-METHOD; DIMENSIONAL APPROXIMATIONS; SCHRODINGER-OPERATORS; ALGORITHMS; COMPUTATIONS; CONVERGENCE; EQUATIONS;

D O I：

10.1137/090757046

中图分类号：

O1 [数学];

学科分类号：

0701 ; 070101 ;

摘要：

To introduce the finite volume method to electronic structure calculations, we study a symmetric finite volume scheme for a class of linear eigenvalue problems and present a priori error analysis of the finite volume eigenpair approximations. Based on finite volume-finite element coupled discretizations, in particular, we design several higher order approximate schemes. We also demonstrate a series of numerical experiments in electronic structure calculations that illustrate the effectiveness of our finite volume discretization approaches.

引用

页码：208 / 240

页数：33

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