Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10)

• Main Authors: Gourhari Jana, Arka Mitra, Sudip Pan, Shamik Sural, Pratim K. Chattaraj
• Format: Article
• Language: English
• Published: Frontiers Media S.A. 2019-07-01
• Series: Frontiers in Chemistry
• Subjects: global minimum energy structures; density functional theory; carbon clusters; particle swarm optimization; multi-threaded code; Metaheuristic Algorithm
• Online Access: https://www.frontiersin.org/article/10.3389/fchem.2019.00485/full

Particle Swarm Optimization (PSO), a population based technique for stochastic search in a multidimensional space, has so far been employed successfully for solving a variety of optimization problems including many multifaceted problems, where other popular methods like steepest descent, gradient descent, conjugate gradient, Newton method, etc. do not give satisfactory results. Herein, we propose a modified PSO algorithm for unbiased global minima search by integrating with density functional theory which turns out to be superior to the other evolutionary methods such as simulated annealing, basin hopping and genetic algorithm. The present PSO code combines evolutionary algorithm with a variational optimization technique through interfacing of PSO with the Gaussian software, where the latter is used for single point energy calculation in each iteration step of PSO. Pure carbon and carbon containing systems have been of great interest for several decades due to their important role in the evolution of life as well as wide applications in various research fields. Our study shows how arbitrary and randomly generated small Cn clusters (n = 3–6, 10) can be transformed into the corresponding global minimum structure. The detailed results signify that the proposed technique is quite promising in finding the best global solution for small population size clusters.