We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytical expression for the macroscopic energy flux. The implementation of this method requires the evaluation of the long-wavelength and low-frequency limits of a suitably defined correlation function, which we perform using a combination of recently-introduced cepstral-analysis and Bayesian extrapolation techniques. Our methodology is demonstrated against standard current-based Green-Kubo results for liquid argon and water, and solid amorphous Silica, and compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations.

Heat conductivity from energy-density fluctuations / Drigo, Enrico; Izzo, Maria Grazia; Baroni, Stefano. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 159:18(2023), pp. 1-7. [10.1063/5.0168732]

Heat conductivity from energy-density fluctuations

Drigo, Enrico;Izzo, Maria Grazia;Baroni, Stefano
2023-01-01

Abstract

We present a method, based on the classical Green-Kubo theory of linear response, to compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations, thus avoiding the need to devise an analytical expression for the macroscopic energy flux. The implementation of this method requires the evaluation of the long-wavelength and low-frequency limits of a suitably defined correlation function, which we perform using a combination of recently-introduced cepstral-analysis and Bayesian extrapolation techniques. Our methodology is demonstrated against standard current-based Green-Kubo results for liquid argon and water, and solid amorphous Silica, and compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations.
2023
159
18
1
7
184107
https://arxiv.org/abs/2306.09070
Drigo, Enrico; Izzo, Maria Grazia; Baroni, Stefano
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/137610
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