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Title: Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

Abstract

Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

Authors:
 [1];  [2];  [1]
  1. Department of Chemistry, Kyoto University, Kyoto 606-8502 (Japan)
  2. (Japan)
Publication Date:
OSTI Identifier:
22252952
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HYDROGEN; INTERACTIONS; LIQUIDS; MOLECULAR DYNAMICS METHOD; SIMULATION; VISCOSITY

Citation Formats

Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp, Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, and Ando, Koji. Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach. United States: N. p., 2014. Web. doi:10.1063/1.4874635.
Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp, Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, & Ando, Koji. Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach. United States. doi:10.1063/1.4874635.
Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp, Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, and Ando, Koji. Wed . "Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach". United States. doi:10.1063/1.4874635.
@article{osti_22252952,
title = {Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach},
author = {Hyeon-Deuk, Kim, E-mail: kim@kuchem.kyoto-u.ac.jp and Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 and Ando, Koji},
abstractNote = {Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.},
doi = {10.1063/1.4874635},
journal = {Journal of Chemical Physics},
number = 17,
volume = 140,
place = {United States},
year = {Wed May 07 00:00:00 EDT 2014},
month = {Wed May 07 00:00:00 EDT 2014}
}