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

Published: 1 December 2008| Version 1 | DOI: 10.17632/t53xtmknbr.1
Contributors:
Gregory S. Ho,
Vincent L. Lignères,
Emily A. Carter

Description

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)

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