A New Genetic Algorithm Approach Applied to Atomic and Molecular Cluster Studies

Frederico T Silva; Mateus X Silva; Jadson C Belchior

doi:10.3389/fchem.2019.00707

A New Genetic Algorithm Approach Applied to Atomic and Molecular Cluster Studies

Front Chem. 2019 Nov 5:7:707. doi: 10.3389/fchem.2019.00707. eCollection 2019.

Authors

Frederico T Silva¹, Mateus X Silva², Jadson C Belchior³

Affiliations

¹ Departamento de Química Fundamental-CCEN, Universidade Federal de Pernambuco, Cidade Universitária, Recife, Brazil.
² Programa de Pós-Graduação em Modelagem Matemática e Computacional, Centro Federal de Educação Tecnológica de Minas Gerais (CEFET-MG), Belo Horizonte, Brazil.
³ Departamento de Química-ICEx, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil.

Abstract

A new procedure is suggested to improve genetic algorithms for the prediction of structures of nanoparticles. The strategy focuses on managing the creation of new individuals by evaluating the efficiency of operators (o ₁, o ₂,…,o ₁₃) in generating well-adapted offspring. This is done by increasing the creation rate of operators with better performance and decreasing that rate for the ones which poorly fulfill the task of creating favorable new generation. Additionally, several strategies (thirteen at this level of approach) from different optimization techniques were implemented on the actual genetic algorithm. Trials were performed on the general case studies of 26 and 55-atom clusters with binding energy governed by a Lennard-Jones empirical potential with all individuals being created by each of the particular thirteen operators tested. A 18-atom carbon cluster and some polynitrogen systems were also studied within REBO potential and quantum approaches, respectively. Results show that our management strategy could avoid bad operators, keeping the overall method performance with great confidence. Moreover, amongst the operators taken from the literature and tested herein, the genetic algorithm was faster when the generation of new individuals was carried out by the twist operator, even when compared to commonly used operators such as Deaven and Ho cut-and-splice crossover. Operators typically designed for basin-hopping methodology also performed well on the proposed genetic algorithm scheme.

Keywords: Lennard-Jones clusters; cluster optimization; evolutionary operator management; polynitrogen structure optimization; quantum genetic algorithm (QGA).