Single-Parent Evolution Algorithm and the Optimization of Si Clusters

We describe a novel method for the structural optimization of molecular systems. Similar to genetic algorithms (GA), our approach involves an evolving population in which new members are formed by cutting and pasting operations on existing members. Unlike previous GA's, however, the population in each generation has a single parent only. This scheme has been used to optimize Si clusters with 13-23 atoms. We have found a number of new isomers that are lower in energy than any previously reported and have properties in much better agreement with experimental data.