学術雑誌論文 Quantum structural fluctuation in para -hydrogen clusters revealed by the variational path integral method

Miura, Shinichi

148 ( 10 )  , p.102333 , 2018-03-14 , American Institute of Physics Inc.
ISSN:0021-9606
NII書誌ID(NCID):AA00694991
内容記述
金沢大学理工研究域数物科学系
In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state. © 2018 Author(s).
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