Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

被引：17

作者：

Chai, Jeng-Da ^{[1
]}

Ligneres, Vincent L. ^{[2
]}

Ho, Gregory ^{[2
]}

Carter, Emily A. ^{[3
,4
]}

Weeks, John D. ^{[1
,5
]}

机构：

[1] Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

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

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

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

[5] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 473卷 / 4-6期

关键词：

INHOMOGENEOUS ELECTRON-GAS; INITIO MOLECULAR-DYNAMICS; ENERGY FUNCTIONALS; GROUND-STATE; SHELL STRUCTURE; EXCHANGE; SYSTEMS; MODEL; APPROXIMATION; SURFACES;

D O I：

10.1016/j.cplett.2009.03.064

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple approximations. We study properties of two solid-state systems, Al and Si, using two nonlocal KPs that gave good results for atoms. Very accurate results are found for Al, but results for Si are much less satisfactory, illustrating the general need for a better treatment of extended covalent systems. A different integration pathway in the KP formalism may prove useful in attacking this fundamental problem. (c) 2009 Elsevier B.V. All rights reserved.

引用

页码：263 / 267

页数：5

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