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

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)