Molecular Science
Online ISSN : 1881-8404
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Nuclear and Electron Wave Packet Molecular Dynamics Simulation Method and Its Application to Liquid, Solid and Supercooled Hydrogens
Hyeon-Deuk Kim
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JOURNALS OPEN ACCESS

Volume 10 (2016) Issue 1 Pages A0084-

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Abstract

We have developed a quantum molecular dynamics simulation method which can widely search hydrogen systems from an isolated hydrogen molecule to condensed phase hydrogens exhibiting strong nuclear quantum effects such as zero-point energy and nuclear delocalization. We will briefly summarize derivations and advantages of our method and report our recent results on liquid, solid and supercooled hydrogens, suggesting new molecular pictures and guiding insights useful for future experiments of these mysterious quantum molecules.

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© 2016 Japan Society for Molecular Science
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