Application of genetic algorithms to hydrogenated silicon clusters

Bulletin of materials science

N Chakraborti¹  R Prasad² 

[1] Department of Metallurgical and Materials Engineering, Indian Institute of Technology, Kharagpur 721 302, India$$Department of Metallurgical and Materials Engineering, Indian Institute of Technology, Kharagpur 721 302, IndiaDepartment of Metallurgical and Materials Engineering, Indian Institute of Technology, Kharagpur 721 302, India$$;Department of Physics, Indian Institute of Technology, Kanpur 208 016, India$$Department of Physics, Indian Institute of Technology, Kanpur 208 016, IndiaDepartment of Physics, Indian Institute of Technology, Kanpur 208 016, India$$

关键词: Hydrogenated silicon;    genetic algorithms;    differential evolution;    ab initio calculation.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

We discuss the application of biologically inspired genetic algorithms to determine the ground state structures of a number of Si�?�H clusters. The total energy of a given configuration of a cluster has been obtained by using a non-orthogonal tight-binding model and the energy minimization has been carried out by using genetic algorithms and their recent variant differential evolution. Our results for ground state structures and cohesive energies for Si�?�H clusters are in good agreement with the earlier work conducted using the simulated annealing technique. We find that the results obtained by genetic algorithms turn out to be comparable and often better than the results obtained by the simulated annealing technique.

【 授权许可】

Unknown