Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions.

ABSTRACT: We present a systematic study of two widely used material structure prediction methods, the Genetic Algorithm and Basin Hopping approaches to global optimization, in a search for the 3 × 3, 5 × 5, and 7 × 7 reconstructions of the Si(111) surface. The Si(111) 7 × 7 reconstruction is the largest and most complex surface reconstruction known, and finding it is a very exacting test for global optimization methods. In this paper, we introduce a modification to previous Genetic Algorithm work on structure search for periodic systems, to allow the efficient search for surface reconstructions, and present a rigorous study of the effect of the different parameters of the algorithm. We also perform a detailed comparison with the recently improved Basin Hopping algorithm using Delocalized Internal Co

SUBMITTER: Bauer MN 

PROVIDER: S-EPMC9126620 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature