A thermally-driven differential mutation approach for the structural optimization of large atomic systems
Abstract
A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating a thermal selection criterion, which makes it possible to reliably obtain low lying minima with just a small population size and is suitable for multimodal structural optimization. The method is tested on the structural optimization of amorphous graphene from unbiased atomic starting configurations. With just a population size of six systems, energetically very low structures are obtained. While each of the structures represents a distinctly different arrangement of the atoms, their properties, such as energy, distribution of rings, radial distribution function, coordination number and distribution of bond angles, are very similar.
Cite
@article{arxiv.1707.03918,
title = {A thermally-driven differential mutation approach for the structural optimization of large atomic systems},
author = {Katja Biswas},
journal= {arXiv preprint arXiv:1707.03918},
year = {2017}
}
Comments
19 pages, 10 figures