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Computer simulation of quantum melting in hydrogen clusters

Stefano Baroni·Saverio Moroni
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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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Stefano Baroni, Saverio Moroni. 2005-02-26. Computer simulation of quantum melting in hydrogen clusters. https://arxiv.org/abs/cond-mat/0502635

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