HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

Published: 15 May 2008| Version 1 | DOI: 10.17632/x7wnxxbg46.1
G. Opletal, T.C. Petersen, B. O'Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky


Abstract Fortran 77 code is presented for a hybrid method of the Metropolis Monte Carlo (MMC) and Reverse Monte Carlo (RMC) for the simulation of amorphous silicon and carbon structures. In additional to the usual constraints of the pair correlation functions and average coordination, the code also incorporates an optional energy constraint. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (applicable to silicon and carbon) and the original and modified S... Title of program: HRMC version 1.0 Catalogue Id: AEAO_v1_0 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