An Initial Structure Search in Crystal Structure Prediction Based on First-Principles Calculations by Using Genetic Algorithms

Abstract

We have developed an efficient genetic algorithm (GA) for crystal structure search without using the symmetry of crystals. Electronic states are computed from first-principles based on the density functional theory in conjunction with a planewave-pseudopotential method. In our technique, initial crystal structures for the crystal structure optimization are searched using the GA without using the crystal symmetry. These initial structures are optimized using the Broyden-Fletcher-Goldfarb-Shanno method to obtain candidates of the stable crystal structure. In this paper, we report on the results of simulation experiments performed for crystal structure prediction of the hexagonal Boron Nitride.