Title: Structure stability analysis of Nin(n = 2 - 22) using nature inspired algorithms: a performance study

Authors: Prashant Singh Rana; Sandeep Kumar Jain; Mahua Bhattacharya; Anupam Shukla

Addresses: Department of Information and Communication Technology, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, India ' Department of Information and Communication Technology, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, India ' Department of Information and Communication Technology, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, India ' Department of Information and Communication Technology, ABV-Indian Institute of Information Technology and Management, Gwalior, MP, India

Abstract: Using nature inspired algorithms (NIAs) with plane-wave self-consistent field (PWSCF), density functional theory (DFT) and pseudo-potentials, the minimisation of potential energy and relative stability for Nin clusters (n = 2 - 22) were studied. The genetic algorithm (GA), differential evaluation (DE), particle swarm optimisation (PSO) and artificial bee colony (ABC) are used for global structural optimisations with space-fixed Cartesian coordinates. Clusters obtained from NIA search were further optimised by using first principals total energy calculations. We found that GA gives minimum energy for Nin (n = 6, 11, 16, 21), DE gives minimum energy for Nin (n = 2, 4, 7, 9, 15, 17), PSO gives minimum energy for Nin (n = 3, 10, 12, 14, 18, 20) and ABC gives minimum energy for Nin (n = 5, 8, 13, 19, 22).

Keywords: energy minimisation; structure stability; genetic algorithms; GAs; particle swarm optimisation; PSO; differential evaluation; artificial bee colony; ABC; quantum espresso; plane-wave self-consistent field; density functional theory; DFT pseudo-potentials; nickel clusters.

DOI: 10.1504/IJAIP.2013.054669

International Journal of Advanced Intelligence Paradigms, 2013 Vol.5 No.1/2, pp.16 - 30

Available online: 20 Jun 2013 *

Full-text access for editors Access for subscribers Purchase this article Comment on this article