Finding the atomic configuration with a required physical property in multi-atom structures

In many problems in molecular and solid state structures one seeks to determine the energy-minimizing decoration of sites with different atom types. In other problems, one is interested in finding a decoration with a target physical property (e.g. alloy band gap) within a certain range. In both cases, the sheer size of the configurational space can be horrendous. We present two approaches which identify either the minimum-energy configuration or configurations with a target property for a fixed underlying Bravais lattice. We compare their efficiency at locating the deepest minimum energy configuration of face centered cubic Au-Pd alloy. We show that a global-search genetic-algorithm approach with diversity-enhancing constraints and reciprocal-space mating can efficiently find the global optimum, whereas the local-search virtual-atom approach presented here is more efficient at finding structures with a target property.

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