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

Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar; Cunsolo, Alessandro; Rossky, Peter J.

doi:10.1063/1.4922888

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

Journal Article · Tue Jun 30 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4922888· OSTI ID:1237171

Smith, Kyle K.G. ^[1]; Poulsen, Jens Aage ^[2]; Nyman, Gunnar ^[2]; Cunsolo, Alessandro ^[3]; Rossky, Peter J. ^[4]

Univ. of Texas, Austin, TX (United States)
Univ. of Gothenburg (Sweden)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Rice Univ., Houston, TX (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1237171

Alternate ID(s):: OSTI ID: 22490832

Report Number(s):: BNL--108296-2015-JA

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 142; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Recent advances in Wigner function approaches Weinbub, J.; Ferry, D. K. Applied Physics Reviews, Vol. 5, Issue 4 https://doi.org/10.1063/1.5046663	journal	December 2018
Computation of static quantum triplet structure factors of liquid para -hydrogen Sesé, Luis M. The Journal of Chemical Physics, Vol. 149, Issue 12 https://doi.org/10.1063/1.5048929	journal	September 2018
Density and time scaling effects on the velocity autocorrelation function of quantum and classical dense fluid para -hydrogen Bellissima, S.; Neumann, M.; Bafile, U. The Journal of Chemical Physics, Vol. 150, Issue 7 https://doi.org/10.1063/1.5085202	journal	February 2019
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Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice. Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.20488	text	January 2018
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Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra Trenins, George; Althorpe, Stuart C. arXiv https://doi.org/10.48550/arxiv.1807.02074	text	January 2018

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