Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1237171
- Report Number(s):
- BNL-108296-2015-JA
Journal ID: ISSN 0021-9606; R&D Project: LS001
- Grant/Contract Number:
- SC00112704
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Smith, Kyle K.G., Poulsen, Jens Aage, Nyman, Gunnar, Cunsolo, Alessandro, and Rossky, Peter J. Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium. United States: N. p., 2015.
Web. doi:10.1063/1.4922888.
Smith, Kyle K.G., Poulsen, Jens Aage, Nyman, Gunnar, Cunsolo, Alessandro, & Rossky, Peter J. Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium. United States. https://doi.org/10.1063/1.4922888
Smith, Kyle K.G., Poulsen, Jens Aage, Nyman, Gunnar, Cunsolo, Alessandro, and Rossky, Peter J. 2015.
"Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium". United States. https://doi.org/10.1063/1.4922888. https://www.osti.gov/servlets/purl/1237171.
@article{osti_1237171,
title = {Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium},
author = {Smith, Kyle K.G. and Poulsen, Jens Aage and Nyman, Gunnar and Cunsolo, Alessandro and Rossky, Peter J.},
abstractNote = {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.},
doi = {10.1063/1.4922888},
url = {https://www.osti.gov/biblio/1237171},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 24,
volume = 142,
place = {United States},
year = {Tue Jun 30 00:00:00 EDT 2015},
month = {Tue Jun 30 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics
journal, March 2006
- Craig, Ian R.; Manolopoulos, David E.
- Chemical Physics, Vol. 322, Issue 1-2
Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
journal, April 2008
- Liu, Jian; Miller, William H.
- The Journal of Chemical Physics, Vol. 128, Issue 14
Quantum Diffusion in Liquid Para-hydrogen: An Application of the Feynman−Kleinert Linearized Path Integral Approximation †
journal, December 2004
- Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J.
- The Journal of Physical Chemistry B, Vol. 108, Issue 51
A centroid molecular dynamics study of liquid para -hydrogen and ortho -deuterium
journal, October 2004
- Hone, Tyler D.; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 121, Issue 13
Quantum diffusion in liquid para -hydrogen from ring-polymer molecular dynamics
journal, May 2005
- Miller, Thomas F.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 122, Issue 18
A self-consistent mode-coupling theory for dynamical correlations in quantum liquids: Application to liquid para -hydrogen
journal, April 2002
- Reichman, David R.; Rabani, Eran
- The Journal of Chemical Physics, Vol. 116, Issue 14
Refinement of the experimental dynamic structure factor for liquid para -hydrogen and ortho -deuterium using semi-classical quantum simulation
journal, January 2014
- Smith, Kyle K. G.; Poulsen, Jens Aage; Cunsolo, A.
- The Journal of Chemical Physics, Vol. 140, Issue 3
The isotropic intermolecular potential for H 2 and D 2 in the solid and gas phases
journal, November 1978
- Silvera, Isaac F.; Goldman, Victor V.
- The Journal of Chemical Physics, Vol. 69, Issue 9
Pair potentials and equation of state of solid para -hydrogen to megabar pressure
journal, July 2013
- Omiyinka, Tokunbo; Boninsegni, Massimo
- Physical Review B, Vol. 88, Issue 2
Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations
journal, November 1996
- Wang, Qinyu; Johnson, J. Karl; Broughton, Jeremy
- Molecular Physics, Vol. 89, Issue 4
Practical evaluation of condensed phase quantum correlation functions: A Feynman–Kleinert variational linearized path integral method
journal, December 2003
- Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J.
- The Journal of Chemical Physics, Vol. 119, Issue 23
Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems
journal, June 1998
- Wang, Haobin; Sun, Xiong; Miller, William H.
- The Journal of Chemical Physics, Vol. 108, Issue 23
Wigner phase space method: Analysis for semiclassical applications
journal, August 1976
- Heller, Eric J.
- The Journal of Chemical Physics, Vol. 65, Issue 4
A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
journal, August 1999
- Jang, Seogjoo; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 111, Issue 6
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004
- Craig, Ian R.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 121, Issue 8
Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation
journal, June 2007
- Liu, Jian; Miller, William H.
- The Journal of Chemical Physics, Vol. 126, Issue 23
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
journal, April 2013
- Habershon, Scott; Manolopoulos, David E.; Markland, Thomas E.
- Annual Review of Physical Chemistry, Vol. 64, Issue 1
Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water
journal, December 2009
- Habershon, Scott; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 131, Issue 24
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories
journal, March 2011
- Liu, Jian; Miller, William H.
- The Journal of Chemical Physics, Vol. 134, Issue 10
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions
journal, March 2011
- Liu, Jian; Miller, William H.
- The Journal of Chemical Physics, Vol. 134, Issue 10
Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics
journal, May 2011
- Liu, Jian
- The Journal of Chemical Physics, Vol. 134, Issue 19
A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems
journal, June 2015
- Smith, Kyle K. G.; Poulsen, Jens Aage; Nyman, Gunnar
- The Journal of Chemical Physics, Vol. 142, Issue 24
Effective classical partition functions
journal, December 1986
- Feynman, R. P.; Kleinert, H.
- Physical Review A, Vol. 34, Issue 6
Determination of the Van Hove Spectrum of Liquid He(4): An Application of the Feynman−Kleinert Linearized Path Integral Methodology †
journal, October 2004
- Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J.
- The Journal of Physical Chemistry A, Vol. 108, Issue 41
Feynman−Kleinert Linearized Path Integral (FK-LPI) Algorithms for Quantum Molecular Dynamics, with Application to Water and He(4)
journal, August 2006
- Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J.
- Journal of Chemical Theory and Computation, Vol. 2, Issue 6
Quantum density fluctuations in liquid neon from linearized path-integral calculations
journal, June 2007
- Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar
- Physical Review B, Vol. 75, Issue 22
Path integral centroid variables and the formulation of their exact real time dynamics
journal, August 1999
- Jang, Seogjoo; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 111, Issue 6
Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
journal, August 2008
- Habershon, Scott; Fanourgakis, George S.; Manolopoulos, David E.
- The Journal of Chemical Physics, Vol. 129, Issue 7
On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
journal, May 2009
- Witt, Alexander; Ivanov, Sergei D.; Shiga, Motoyuki
- The Journal of Chemical Physics, Vol. 130, Issue 19
Works referencing / citing this record:
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice
journal, March 2018
- Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart C.
- The Journal of Chemical Physics, Vol. 148, Issue 10
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
journal, July 2018
- Trenins, George; Althorpe, Stuart C.
- The Journal of Chemical Physics, Vol. 149, Issue 1
Recent advances in Wigner function approaches
journal, December 2018
- Weinbub, J.; Ferry, D. K.
- Applied Physics Reviews, Vol. 5, Issue 4
Computation of static quantum triplet structure factors of liquid para -hydrogen
journal, September 2018
- Sesé, Luis M.
- The Journal of Chemical Physics, Vol. 149, Issue 12
Density and time scaling effects on the velocity autocorrelation function of quantum and classical dense fluid para -hydrogen
journal, February 2019
- Bellissima, S.; Neumann, M.; Bafile, U.
- The Journal of Chemical Physics, Vol. 150, Issue 7
Multi-time formulation of Matsubara dynamics
journal, July 2019
- Jung, Kenneth A.; Videla, Pablo E.; Batista, Victor S.
- The Journal of Chemical Physics, Vol. 151, Issue 3
Dynamical Origin of the Total and Zero-Point Kinetic Energy in a Quantum Fluid
journal, September 2019
- Guarini, Eleonora; Neumann, Martin; Bafile, Ubaldo
- Physical Review Letters, Vol. 123, Issue 13
Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice.
text, January 2018
- Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart
- Apollo - University of Cambridge Repository
Mean-field Matsubara dynamics: analysis of path-integral curvature effects in rovibrational spectra
text, January 2018
- Althorpe, Stuart; Trenins, Georgijs
- Apollo - University of Cambridge Repository
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
text, January 2018
- Trenins, George; Althorpe, Stuart C.
- arXiv