The global optimization of Morse clusters by potential energy transformations

Global Optimization of Morse Clusters by Potential Energy Transformations

Minimal interatomic distance in Morse clusters

In this paper we derive a lower bound, independent from the number of atoms N , for the minimal interatomic distances between atoms in a cluster whose total energy is modelled by means of the so called Morse potential. A similar result was previously proven for Lennard-Jones clusters but the proof can not be extended to Morse clusters. Besides the theoretical interest, the derivation of this lo...

New bounds for Morse clusters

This paper presents improved lower bounds for the total energy and the minimal inter-particle distance in minimal energy atom cluster problems with interactions given by a Morse potential. The methods use simple arguments and can be employed directly for Morse clusters, where the atom separation problem is difficult due to the finite energy at zero atom separation. The theoretical results are a...

A New Modification of Morse Potential Energy Function

Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...

Global optimization for molecular conformation problems

A primal-relaxed dual global optimization algorithm is presented along with an extensive review for finding the global minimum energy configurations of microclusters composed by particles interacting with any type of two-body central forces. First, the original nonconvex expression for the total potential energy is transformed to the difference of two convex functions (DC transformation) via an...