HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

Published: 1 June 2011| Version 1 | DOI: 10.17632/8btcznyfkp.1
G. Opletal, T.C. Petersen, B. O'Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky


Abstract The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction data and an empirical energy potential. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (EDIP) for carbon and silicon and the original and modified Stillinger–Weber potentials applicable to silicon. In this version, an update is made to correct an error in the EDIP carbon energy calcul... Title of program: HRMC version 1.1 Catalogue Id: AEAO_v1_1 Nature of problem Atomic modelling using empirical potentials and experimental data. Versions of this program held in the CPC repository in Mendeley Data AEAO_v1_0; HRMC version 1.0; 10.1016/j.cpc.2007.12.007 AEAO_v1_1; HRMC version 1.1; 10.1016/j.cpc.2010.10.023 AEAO_v2_0; HRMC version 2.0; 10.1016/j.cpc.2013.03.004 AEAO_v2_1; HRMC version 2.1; 10.1016/j.cpc.2014.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics