HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials

Published: 1 August 2013| Version 1 | DOI: 10.17632/vgtznrm8r2.1
G. Opletal, T.C. Petersen, I.K. Snook, S.P. Russo


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. In this version update, germanium potential parameters are introduced and constraints based on the coordination, average coordination and the total bond angle distribution are implemented. Other additional changes include a constraint on three member ring formation, a constraint on porosity an... Title of program: HRMC version 2.0 Catalogue Id: AEAO_v2_0 Nature of problem Atomic modelling using a combination of empirical potentials, fits to experimental data and other chemically or physically motivated constraints. 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