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Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

Thomas F Miller¹, David E Manolopoulos

¹Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom.

The Journal of Chemical Physics

|May 28, 2005

Summary

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Ring-polymer molecular dynamics accurately calculates quantum diffusion coefficients for para-hydrogen. Extrapolation to infinite system size corrects finite-size effects, aligning simulations with experimental data.

Area of Science:

Condensed matter physics
Quantum chemistry

Background:

Accurate calculation of quantum diffusion coefficients is crucial for understanding liquid para-hydrogen.
Previous methods often struggled to incorporate quantum effects and system-size dependencies.

Purpose of the Study:

To calculate self-diffusion coefficients for liquid para-hydrogen using ring-polymer molecular dynamics.
To investigate and correct for system-size effects in quantum diffusion simulations.

Main Methods:

Employed the ring-polymer molecular dynamics (RPMD) method.
Calculated Kubo-transformed velocity autocorrelation functions and self-diffusion coefficients.
Extrapolated finite system size results to infinite system size.

Main Results:

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RPMD simulations yielded diffusion coefficients consistent with experimental shear viscosities.
Finite system sizes led to underestimated diffusion coefficients (D(L)).
Extrapolation to infinite system size (D(infinity)) showed excellent agreement with experimental results.

Conclusions:

System-size effects significantly influence quantum mechanical diffusion coefficients.
Ring-polymer molecular dynamics is a practical and accurate method for including quantum effects in condensed phase simulations.
The study validates RPMD for simulating quantum fluids like para-hydrogen.