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

Published: 01-05-2015| Version 1 | DOI: 10.17632/jc57mcyv6t.1
Contributors:
Mohan Chen,
Junchao Xia,
Chen Huang,
Johannes M. Dieterich,
Linda Hung,
Ilgyou Shin,
Emily A. Carter

Description

Abstract 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 [... Title of program: PROFESS Catalogue Id: AEBN_v3_0 Nature of problem Given a set of coordinates describing the initial ion positions under periodic boundary conditions, the problem is to determine 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 around 10,000 ions may be included in the calculation on just a single processor, limited by RAM. 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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