Hybrid differential evolution and simulated annealing algorithm for minimizing molecular potential energy function

Abstract

In this paper, we present a new hybrid differential evolution algorithm with simulated annealing algorithm to minimize a molecular potential energy function. The proposed algorithm is called Hybrid Differential Evolution and Simulated Annealing Algorithm (HDESA). The problem of minimizing the molecular potential energy function is very difficult, since the number of local minima grows exponentially with the molecular size. The proposed HDESA is tested on a simplified model of a molecular potential energy function with up to 100° of freedom and it is compared against 9 algorithms. The experimental results show that the proposed algorithm is a promising algorithm and can obtain the global or near global minimum of the molecular potential energy function in reasonable time.