Computer simulation of quantum melting in hydrogen clusters
Stefano Baroni, Saverio Moroni
Abstract
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small clusters of para-hydrogen molecules (both pristine and doped with a CO cromophore), for cluster sizes around 12 molecules. This is a magic size at which para-hydrogen clusters display an icosahedral structure and a large stability. In spite of the similar geometric structure of CO@(pH2)12 and (pH2)13, the first system has a rigid, crystalline, behavior, while the second behaves more like a superfluid (or, possibly, a supersolid).
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