skip to main content

SciTech ConnectSciTech Connect

Title: The GSAM software: A global search algorithm of minima exploration for the investigation of low lying isomers of clusters

The study of atomic clusters has become an increasingly active area of research in the recent years because of the fundamental interest in studying a completely new area that can bridge the gap between atomic and solid state physics. Due to their specific properties, such compounds are of great interest in the field of nanotechnology [1,2]. Here, we would present our GSAM algorithm based on a DFT exploration of the PES to find the low lying isomers of such compounds. This algorithm includes the generation of an intial set of structure from which the most relevant are selected. Moreover, an optimization process, called raking optimization, able to discard step by step all the non physically reasonnable configurations have been implemented to reduce the computational cost of this algorithm. Structural properties of Ga{sub n}Asm clusters will be presented as an illustration of the method.
Authors:
; ;  [1]
  1. Université de Pau et des Pays de l'Adour, IPREM/ECP, UMR CNRS 5254 (France)
Publication Date:
OSTI Identifier:
22390894
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ATOMIC CLUSTERS; CONFIGURATION; DENSITY FUNCTIONAL METHOD; G CODES; GALLIUM ARSENIDES; ISOMERS; MOLECULAR CLUSTERS; NANOTECHNOLOGY; OPTIMIZATION