Water and not-quite-water: Insights from globally optimized cluster structures
by Bernd Hartke (University of Kiel, Germany)
The NP-hard problem of predicting optimal structures of atomic and molecular clusters can be addressed with stochastic-heuristic methods. An outline for our version of an evolutionary algorithm is given, including technical implementation aspects and benchmarks. Applications focus on water clusters, including new explanation attempts for their curious structures and a first survey of water clusters under pressure with implications for current plans to store greenhouse gases in sub-ocean sediments.