Predicting equilibrium structures in freezing processes.
We propose genetic algorithms as a new tool that is able to predict all possible solid candidate structures into which a simple fluid can freeze. In contrast to the conventional approach where the equilibrium structures of the solid phases are chosen from a preselected set of candidates, genetic algorithms perform a parameter-free, unbiased, and unrestricted search in the entire search space, i.e., among all possible candidate structures. We apply the algorithm to recalculate the zero-temperature phase diagrams of neutral star polymers and of charged microgels over a large density range. The power of genetic algorithms and their advantages over conventional approaches is demonstrated by the fact that new and unexpected equilibrium structures for the solid phases are discovered. Improvements of the algorithm that lead to a more rapid convergence are proposed and the role of various parameters of the method is critically assessed.
Gottwald
Dieter
D
Center for Computational Materials Science and Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien, Austria.
Kahl
Gerhard
G
Likos
Christos N
CN