We use quantum-correction factors to calculate approximately the quantum velocity time-correlation function (TCF) of supercritical Lennard-Jones argon from the classical TCF. We find that for this quite classical system, several different quantum-correction schemes yield essentially identical results for the real and imaginary parts of the quantum TCF, and also agree well with the recent forward–backward semiclassical dynamics (FBSD) results of Wright and Makri [J. Chem. Phys. 119, 1634 (2003)]. We also consider a more quantum-mechanical fluid of lighter atoms (neon) at a lower temperature. In this case different quantum-correction schemes give different results. FBSD calculations show that the harmonic quantum correction factor works the best for this system.
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Research Article| March 25 2004
Quantum dynamics in simple fluids
C. P. Lawrence;
C. P. Lawrence, A. Nakayama, N. Makri, J. L. Skinner; Quantum dynamics in simple fluids. J. Chem. Phys. 8 April 2004; 120 (14): 6621–6624. https://doi.org/10.1063/1.1645783
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