KMCLib 1.1: Extended random number support and technical updates to the KMCLib general framework for kinetic Monte-Carlo simulations

Published: 1 January 2015| Version 1 | DOI: 10.17632/zc6k45szrv.1
Contributors:
Mikael Leetmaa,
Natalia V. Skorodumova

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We here present a revised version, v1.1, of the KMCLib general framework for kinetic Monte-Carlo (KMC) simulations. The generation of random numbers in KMCLib now relies on the C++11 standard library implementation, and support has been added for the user to choose from a set of C++11 implemented random number generators. The Mersenne-twister, the 24 and 48 bit RANLUX and a ‘minimal-standard’ PRNG are supported. We have also included the possibility to use true random numbers via the C++11 st... Title of program: KMCLib v1.1 Catalogue Id: AESZ_v1_1 Nature of problem Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation can not reach time scales of relevance for modeling the slow dynamics. Versions of this program held in the CPC repository in Mendeley Data AESZ_v1_0; KMCLib; 10.1016/j.cpc.2014.04.017 AESZ_v1_1; KMCLib v1.1; 10.1016/j.cpc.2015.06.016

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Categories

Physical Chemistry, Molecular Physics, Computational Physics, Computational Method

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