Describing metal surfaces and nanostructures with orbital-free density functional theory

被引：26

作者：

Ho, Gregory S. ^{[4
]}

Huang, Chen ^{[3
]}

Carter, Emily A. ^{[1
,2
]}

机构：

[1] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

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

[3] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA

[4] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

来源：

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 2007年 / 11卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

Orbital-free density functional theory; Kinetic energy density functionals; Local pseudopotentials; Main group metals;

D O I：

10.1016/j.cossms.2008.06.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：57 / 61

页数：5

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