Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

Abstract
Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn–Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This...

Title of program: PROFESS
Catalogue Id: AEBN_v2_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. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ~10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the ...

Versions of this program held in the CPC repository in Mendeley Data
AEBN_v1_0; PROFESS; 10.1016/j.cpc.2008.07.002
AEBN_v2_0; PROFESS; 10.1016/j.cpc.2010.09.001
AEBN_v3_0; PROFESS; 10.1016/j.cpc.2014.12.021

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

摘要
轨道自由密度泛函理论（OFDFT）是一种基于第一原理的量子力学方法，通过变分最小化电子密度来求解系统的基态能量。在评估动能时，该方法不使用轨道（与Kohn-Sham DFT不同），并且其计算复杂度几乎与系统的规模成线性关系。普林斯顿轨道自由电子结构软件（PROFESS）利用OFDFT从原子尺度到介观尺度模拟材料。此...

程序名称：PROFESS
目录编号：AEBN_v2_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，通过轨道自由密度泛函理论恢复基态能量、电子密度、离子位置和单元晶格矢量。所有项的计算均有效实现线性缩放。通过域分解实现并行化，单处理器上可包含多达约10,000个离子进行计算，受限于RAM。例如，当优化...

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
AEBN_v2_0; PROFESS; 10.1016/j.cpc.2010.09.001
AEBN_v3_0; PROFESS; 10.1016/j.cpc.2014.12.021

此程序已从贝尔法斯特女王大学（1969-2019）的CPC程序库中导入。