Global search algorithm of minima exploration to find low lying isomers of clusters in which spheroidal generation and raking optimization appear as an original process
Résumé
The first and most important step in the study of properties and dynamics of atomic and molecular clusters is the determination of their microscopic structures. In that sense, we have developped a new algorithm[1], called Global Search Algorithm of Minima exploration (GSAM), which include two original schemes: the spheroidal generation, allowing the generation of rings, spheres, m rings cylinders and planar structures, and the raking optimization process allowing to discard step by step the conformations that become physically irreasonable during the optimization process. Using such an algorithm, the microscopic structure of the well-known Silicon clusters have been revisited as a test case. The more interesting case of the binary GanAs m will be presented. © 2012 American Institute of Physics.