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Title: Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4922888· OSTI ID:1237171
 [1];  [2];  [2];  [3];  [4]
  1. Univ. of Texas, Austin, TX (United States)
  2. Univ. of Gothenburg (Sweden)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
  4. Rice Univ., Houston, TX (United States)
+ Show Author Affiliations

Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm-3) and (T = 23.0 K, n = 24.61 nm-3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this shows that FK-QCW provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.

Research Organization:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC00112704
OSTI ID:
1237171
Report Number(s):
BNL-108296-2015-JA; R&D Project: LS001
Journal Information:
Journal of Chemical Physics, Vol. 142, Issue 24; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 22 works
Citation information provided by
Web of Science

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Cited By (10)

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice journal March 2018
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra journal July 2018
Recent advances in Wigner function approaches journal December 2018
Computation of static quantum triplet structure factors of liquid para -hydrogen journal September 2018
Density and time scaling effects on the velocity autocorrelation function of quantum and classical dense fluid para -hydrogen journal February 2019
Multi-time formulation of Matsubara dynamics journal July 2019
Dynamical Origin of the Total and Zero-Point Kinetic Energy in a Quantum Fluid journal September 2019
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice. text January 2018
Mean-field Matsubara dynamics: analysis of path-integral curvature effects in rovibrational spectra text January 2018
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra text January 2018

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