The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: application to liquid para-hydrogen.
We present a method based on augmenting an exact relation between a frequency-dependent diffusion constant and the imaginary time velocity autocorrelation function, combined with the maximum entropy numerical analytic continuation approach to study transport properties in quantum liquids. The method is applied to the case of liquid para-hydrogen at two thermodynamic state points: a liquid near the triple point and a high-temperature liquid. Good agreement for the self-diffusion constant and for the real-time velocity autocorrelation function is obtained in comparison to experimental measurements and other theoretical predictions. Improvement of the methodology and future applications are discussed.
Rabani
Eran
E
School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel.
Reichman
David R
DR
Krilov
Goran
G
Berne
Bruce J
BJ
D004058:Diffusion; D019277:Entropy; D006859:Hydrogen / Q000737:chemistry*; D011789:Quantum Theory; D013269:Stochastic Processes
D006859:Hydrogen