Orbital-Free Density Functional Theory for Molecular Structure Calculations

被引：0

作者：

Chen, Huajie ^{[1
,2
]}

Zhou, Aihui ^{[1
]}

机构：

[1] Chinese Acad Sci, Acad Math & Syst Sci, LSEC, Inst Computat Math & Sci Engn Comp, Beijing 100080, Peoples R China

[2] Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China

来源：

NUMERICAL MATHEMATICS-THEORY METHODS AND APPLICATIONS | 2008年 / 1卷 / 01期

基金：

美国国家科学基金会;

关键词：

Density functional theory; molecular structure; numerical discretization; orbital-free;

D O I：

暂无

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

We give here an overview of the orbital-free density functional theory that is used for modeling atoms and molecules. We review typical approximations to the kinetic energy, exchange-correlation corrections to the kinetic and Hartree energies, and constructions of the pseudopotentials. We discuss numerical discretizations for the orbital-free methods and include several numerical results for illustrations.

引用

页码：1 / 28

页数：28

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