Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

被引：67

作者：

Chen, Mohan ^{[1
]}

Xia, Junchao ^{[1
]}

Huang, Chen ^{[2
]}

Dieterich, Johannes M. ^{[1
]}

Hung, Linda ^{[3
]}

Shin, Ilgyou ^{[4
]}

Carter, Emily A. ^{[1
,3
,5
]}

机构：

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

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

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

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

[5] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2015年 / 190卷

关键词：

Orbital-free density functional theory; Kinetic energy density functional; First-principles methods; Electronic structure; Molecular dynamics;

D O I：

10.1016/j.cpc.2014.12.021

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Orbital-free density functional theory (OFDFT) is a linear-scaling first-principles quantum mechanics method used to calculate the ground-state energy of a given system. Here we present a new version of PRinceton Orbital-Free Electronic Structure Software (PROFESS) with new features. First, PROFESS 3.0 provides a set of new kinetic energy density functionals (KEDFs) which are designed to model semiconductors or transition metals. Specifically, PROFESS 3.0 includes the Huang-Carter (HC) KEDF [1], a density decomposition method with fixed localized electronic density [2], the Wang-Govind-Carter (WGC) decomposition KEDF [3], and the Enhanced von Weizsacker (EvW)-WGC KEDF [4]. Other major new functions are included, such as molecular dynamics with different statistical mechanical ensembles and spin-polarized density optimizers.

引用

页码：228 / 230

页数：3

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