Bernd Hartke

H. R. Larsson, A. C. T. van Duin, B. Hartke

We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to SiOH data, using an in-house GA code that is parallelized across reference data items via the message-passing interface (MPI). Details of GA tuning turn out to be far less important for global optimization efficiency than using suitable ranges within which the parameters are varied. To establish these ranges, either prior knowledge can be used or successive stages of GA optimizations, each building upon the best parameter vectors and ranges found in the previous stage. We finally arrive at optimized force fields with smaller error measures than those published previously. Hence, this optimization approach will contribute to converting force-field fitting from a specialist task to an everyday commodity, even for the more difficult case of reactive force fields.

Johannes M. Dieterich, Bernd Hartke

We have employed a recent implementation of genetic algorithms to study a range of standard benchmark functions for global optimization. It turns out that some of them are not very useful as challenging test functions, since they neither allow for a discrimination between different variants of genetic operators nor exhibit a dimensionality scaling resembling that of real-world problems, for example that of global structure optimization of atomic and molecular clusters. The latter properties seem to be simulated better by two other types of benchmark functions. One type is designed to be deceptive, exemplified here by Lunacek's function. The other type offers additional advantages of markedly increased complexity and of broad tunability in search space characteristics. For the latter type, we use an implementation based on randomly distributed Gaussians. We advocate the use of the latter types of test functions for algorithm development and benchmarking.