Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
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DOI：
10.1016/j.cpc.2014.12.021
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发表时间：
2015-05-01
影响因子：
6.3
通讯作者：
Carter, Emily A.
中科院分区：
文献类型：
--
作者：
Chen, Mohan;Xia, Junchao;Carter, Emily A.
无轨道密度泛函理论（OFDFT）是一种线性标度的第一性原理量子力学方法，用于计算给定系统的基态能量。在这里，我们提出了一个新版本的普林斯顿轨道自由电子结构软件（PROFESS）的新功能。首先，PROFESS 3.0提供了一组新的动能密度泛函（KEDFs），旨在模拟半导体或过渡金属。具体而言，PROFESS 3.0包括Huang-Carter（HC）KEDF [1]，一种具有固定局域电子密度的密度分解方法[2]，Wang-Govind-Carter（WGC）分解KEDF [3]和增强型von Weizsacker（EvW）-WGC KEDF [4]。其他主要的新功能包括，如分子动力学与不同的统计力学合奏和自旋极化密度优化。
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.