Finding global minimum energy structures of clusters is an NP-hard problem, beyond current capabilities of deterministic algorithms. With stochastic heuristics (combining evolutionary algorithms with local search and additional structural selectors) it is possible to find minimum energy structures for clusters of relevant sizes efficiently.

Using these methods, we have arrived at unbiased minimum energy structures for alkali cation microhydration clusters. Simulations of their infrared spectra are in excellent agreement with experiment. Free and constrained molecular dynamics simulations supply additional stability information, leading to a new hypothesis on the reason for magic numbers in these systems.

Switching from the standard generational scheme of evolutionary algorithms to a flexible pool model made it possible for us to generate a massively parallel implementation without any serial bottlenecks. With this implementation, we are currently searching for the onset of ice cores in pure water clusters.

In collaboration with Stefan Bromley (Univ of Barcelona) we could identify similarities and differences between water and silica clusters, and map out structural changes upon switching from isotropic to tetrahedral building blocks.

Additionally, we are working towards including external pressure into our global structure optimization, modeling clathrate hydrate cages of methan and carbon dioxide, in the presence of impurities. This line of research supports experimental studies of marine carbon dioxide sequestration scenarios, as part of the excellence cluster "Future Ocean" at the University of Kiel.

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