We study the effect of the potential energy function on the global minimum structures of argon clusters arising in the optimization performed by genetic algorithms (GAs). We propose a robust and efficient GA which allows for the calculation of all of the putative global minima of Ar(N) (N = 3-78) clusters modeled with four different potentials. Both energetic and structural properties of such m...

We show that molecular dynamics based moves in the minima hopping method are more efficient than saddle point crossing moves. For binary systems we incorporate identity exchange moves in a way that allows one to avoid the generation of high energy configurations. Using this modified minima hopping method, we re-examine the binary Lennard-Jones benchmark system with up to 100 atoms and we find a...

Nonlinear inverse problems arising in dynamic system state/parameter estimation are generally nonconvex, and possess multiple local minima that may threaten the convergence of global optimization routines. This problem is generally addressed by multiple starting point based algorithms. An alternative approach is to use the recently proposed concept of safe redundancy in order to derive an algor...

In this paper, we study the ability of learning automata-based schemes in escaping from local minima when standard backpropagation (BP) fails to 2nd the global minima. It is demonstrated through simulation that learning automata-based schemes compared to other schemes such as SAB, Super SAB, Fuzzy BP, adaptive steepness method, and variable learning rate method have a higher ability to escape f...

The conformation of alinidine a new and specific bradycardic agent was studied using MNDO method. It has been found that the rotation of both phenyl and imidazoline ring of this compound is restricted. Of two possible isomers of irnidazoline ring, the one with NH in the cis position to allyl side chain is slightly more stable. On the other hand, the allyl group can rotate freely and at leas...

Monolayer allotropes of boron (borophene) are being explored extensively for alkali-ion battery anode materials due to their metallicity and ultralow molar mass. However, the inherited polymorphism borophene has made adsorption mechanisms abstruse. Previous computational studies rely on uniform-adsorption model, which fails capture adsorption-induced phase change in thus predicts nonrealistic v...

In this paper, we present constrained simulated annealing (CSA), a global minimization algorithm that converges to constrained global minima with probability one, for solving nonlinear discrete nonconvex constrained minimization problems. The algorithm is based on the necessary and sufficient condition for constrained local minima in the theory of discrete Lagrange multipliers we developed earl...

A new method is presented for the computation of the lowest energy configurations of atomic clusters. It is based on recently developed set oriented numerical algorithms for the global optimization of nonlinear functions. Its underlying idea is to combine multilevel subdivision techniques for the computation of fixed points of dynamical systems with well known branch and bound methods. We descr...