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

Published: 1 December 2010| Version 1 | DOI: 10.17632/jzvjnjm29d.1
Contributors:
Linda Hung,
Chen Huang,
Ilgyou Shin,
Gregory S. Ho,
Vincent L. Lignères,
Emily A. Carter

Description

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)

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