The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

Eran Rabani; David R. Reichman; Goran Krilov; Bruce J. Berne

doi:10.1073/pnas.261540698

The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

Eran Rabani^*, David R. Reichman, Goran Krilov, Bruce J. Berne

^*Corresponding author for this work

School of Chemistry

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90 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	1129-1133
Number of pages	5
Journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	99
Issue number	3
DOIs	https://doi.org/10.1073/pnas.261540698
State	Published - 5 Feb 2002

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abstract = "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.",

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The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen. / Rabani, Eran; Reichman, David R.; Krilov, Goran et al.
In: Proceedings of the National Academy of Sciences of the United States of America, Vol. 99, No. 3, 05.02.2002, p. 1129-1133.

Research output: Contribution to journal › Article › peer-review

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T1 - The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method

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AU - Berne, Bruce J.

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AB - 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.

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The calculation of transport properties in quantum liquids using the maximum entropy numerical analytic continuation method: Application to liquid para-hydrogen

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