An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm.

Abstract

A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular direction within a given range is allowed. Additional techniques including structural similarity determination, symmetry constraint enforcement, and discretization of structure… (More)
DOI: 10.1063/1.4769731

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