Introducing PROFESS: A new program for orbital-free density functional theory calculations

Abstract
We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free density functional theory (OF-DFT) calculations. OF-DFT is a first principles quantum mechanics method primarily for condensed matter that can be made to scale linearly with system size. We describe the implementation of energy, force, and stress functionals and the methods used to optimize the electron density under periodic boundary conditions. All electronic energy a...

Title of program: PROFESS
Catalogue Id: AEBN_v1_0

Nature of problem
Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. Except for computation of the ion-ion and ion-electron terms, all other terms are effectively linear scaling. Up to ~10,000 ions may be included in the calculation on just a single processor.

Versions of this program held in the CPC repository in Mendeley Data
AEBN_v1_0; PROFESS; 10.1016/j.cpc.2008.07.002

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
本报告提出了一种名为PROFESS（普林斯顿轨道自由电子结构软件）的新型软件包，该软件包执行轨道自由密度泛函理论（OF-DFT）计算。轨道自由密度泛函理论是一种基于第一性原理的量子力学方法，主要用于凝聚态物质，并能够实现与系统大小成线性关系的扩展。本文详细阐述了能量、力以及应力泛函的实现，以及用于优化周期性边界条件下电子密度的方法。所有电子能量计算，除离子-离子和离子-电子项的计算外，均实现了有效线性扩展。在单个处理器上，计算可包含高达约10,000个离子的计算。

程序名称：PROFESS
目录编号：AEBN_v1_0

问题性质
给定一组描述周期性边界条件下初始离子位置的坐标，恢复由轨道自由密度泛函理论预测的基态能量、电子密度、离子位置和晶格矢量。除离子-离子和离子-电子项的计算外，所有其他项均有效实现线性扩展。在单个处理器上，计算可包含高达约10,000个离子的计算。

Mendeley数据中CPC存储库中保存的此程序的版本
AEBN_v1_0; PROFESS; 10.1016/j.cpc.2008.07.002

此程序已从贝尔法斯特女王大学（1969-2019）持有的CPC程序库中导入。