Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 19, Issue 40, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/19/40/402201
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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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