Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: application to liquid para-hydrogen.

No abstract is available for this paper.

• Publication year

  2011

• Venue

  Journal of Chemical Physics

• Publication date

  2011-05-05

• Fields of study

  Medicine, Physics

• Identifiers
  DOI 10.1063/1.3585648PMID 21548675
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Molecular dynamics with quantum fluctuations

  2010cited by this paper
• A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.

  2010cited by this paper
• Path integral based calculations of symmetrized time correlation functions. I.

  2010cited by this paper
• Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.

  2009cited by this paper
• On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy.

  2009cited by this paper
• A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals.

  2009cited by this paper
• A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids.

  2009cited by this paper
• Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen.

  2008cited by this paper
• Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.

  2008cited by this paper
• Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket method.

  2008cited by this paper
• Nonequilibrium statistical mechanics

  2007cited by this paper
• Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

  2007cited by this paper
• Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.

  2007cited by this paper
• Path Integrals in Quantum Mechanics, Statistics, Polymer Physics, and Financial Markets

  2006cited by this paper
• Structural transformations and melting in neon clusters: quantum versus classical mechanics.

  2006cited by this paper
• Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators.

  2006cited by this paper
• Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics

  2006cited by this paper
• A comparative study of imaginary time path integral based methods for quantum dynamics.

  2006cited by this paper
• Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

  2005cited by this paper
• Thermodynamics and equilibrium structure of Ne38 cluster: quantum mechanics versus classical.

  2005cited by this paper
• Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

  2005cited by this paper
• A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium.

  2004cited by this paper
• Quantum statistical mechanics with Gaussians: equilibrium properties of van der Waals clusters.

  2004cited by this paper
• Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.

  2004cited by this paper
• System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

  2004cited by this paper
• Quantum diffusion in liquid para-hydrogen: An application of the Feynman-Kleinert linearized path integral approximation

  2004cited by this paper
• Practical evaluation of condensed phase quantum correlation functions: A Feynman–Kleinert variational linearized path integral method

  2003cited by this paper
• Forward-backward semiclassical dynamics for quantum fluids using pair propagators: Application to liquid para-hydrogen

  2003cited by this paper
• The Semiclassical Initial Value Representation: A Potentially Practical Way for Adding Quantum Effects to Classical Molecular Dynamics Simulations

  2001cited by this paper
• Path integral centroid variables and the formulation of their exact real time dynamics

  1999cited by this paper
• Path integrals in the theory of condensed helium

  1995cited by this paper
• The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics

  1994cited by this paper
• A new perspective on quantum time correlation functions

  1993cited by this paper
• Molecular dynamics simulation of a polymer chain in solution

  1993cited by this paper
• Effective classical partition functions.

  1986cited by this paper
• Quantum mechanical rate constants for bimolecular reactions

  1983cited by this paper
• The isotropic intermolecular potential for H2 and D2 in the solid and gas phases

  1978cited by this paper
• Self‐diffusion of liquid hydrogen and deuterium

  1977cited by this paper
• Time dependent variational approach to semiclassical dynamics

  1976cited by this paper
• Time‐dependent approach to semiclassical dynamics

  1975cited by this paper
• Quantum Mechanics and Path Integrals

  1965cited by this paper
• Nuclear spin relaxation and molecular diffusion in liquid hydrogen

  1960cited by this paper
• Statistical-Mechanical Theory of Irreversible Processes : I. General Theory and Simple Applications to Magnetic and Conduction Problems

  1957cited by this paper

• Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation.

  2023cites this paper
• Distinct molecular dynamics dividing liquid-like and gas-like supercritical hydrogens.

  2021cites this paper
• Decelerated Liquid Dynamics Induced by Component-Dependent Supercooling in Hydrogen and Deuterium Quantum Mixtures.

  2020cites this paper
• An evaluation of the self-diffusion coefficient of liquid hydrogen via the generic van der Waals equation of state and modified free volume theory

  2020cites this paper
• An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.

  2018cites this paper
• Isotopic Effects on Intermolecular and Intramolecular Structure and Dynamics in Hydrogen, Deuterium, and Tritium Liquids: Normal Liquid and Weakly and Strongly Cooled Liquids.

  2018cites this paper
• A molecular dynamics study of nuclear quantum effect on diffusivity of hydrogen molecule.

  2017cites this paper
• Formulation of state projected centroid molecular dynamics: Microcanonical ensemble and connection to the Wigner distribution.

  2017cites this paper
• Sum Rule Constraints and the Quality of Approximate Kubo-Transformed Correlation Functions.

  2016cites this paper
• Quantum Molecular Dynamics Simulation of Condensed Hydrogens by Nuclear and Electron Wave Packet Approach

  2016cites this paper
• Communication: Dynamical and structural analyses of solid hydrogen under vapor pressure.

  2015cites this paper
• A Gaussian wave packet phase-space representation of quantum canonical statistics.

  2015cites this paper
• Basis set generation for quantum dynamics simulations using simple trajectory-based methods.

  2015cites this paper
• On the zero temperature limit of the Kubo-transformed quantum time correlation function

  2014cites this paper
• The Nosé-Hoover looped chain thermostat for low temperature thawed Gaussian wave-packet dynamics.

  2014cites this paper
• Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach.

  2014cites this paper
• Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.

  2013cites this paper
• Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

  2013cites this paper
• Smoluchowski Equation in Cumulant Approximation

  2013cites this paper
• On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: an application to water hexamer.

  2013cites this paper
• Some thermodynamics and transport properties and new equation of state for fluid hydrogen using a new intermolecular potential

  2012cites this paper
• Intermolecular diatomic energies of a hydrogen dimer with non-Born-Oppenheimer nuclear and electron wave packets

  2012cites this paper
• Neutron study of non-Gaussian self dynamics in liquid parahydrogen

  2012cites this paper
• A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters.

  2011cites this paper