MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Published: 1 January 2015| Version 1 | DOI: 10.17632/kdkyzwgxdc.1
Andrew Ian Duff, M.W. Finnis, Philippe Maugis, Barend J. Thijsse, Marcel H.F. Sluiter


Abstract Ab initio modeling of materials has become routine in recent years, largely due to the success of density functional theory (DFT). However, for many processes in materials, realism is achieved only when millions of atoms are considered. Currently, such large scale simulations are beyond ab initio capabilities so that one has to resort to effective interatomic potentials that well represent ab initio data on smaller scales. Two of the more widely used types of interatomic potentials are embedd... Title of program: MEAMfit Catalogue Id: AEWY_v1_0 Nature of problem Fitting embedded atom method (EAM) and reference-free modified embedded atom method (RF-MEAM) potentials [2-3] to energies and forces produced by VASP [4-7]. Versions of this program held in the CPC repository in Mendeley Data AEWY_v1_0; MEAMfit; 10.1016/j.cpc.2015.05.016 AEWY_v1_1; MEAMfit; 10.1016/j.cpc.2016.02.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics