Enrico Drigo^1*, Maria Grazia Izzo¹, Stefano Baroni^1,2

1 SISSA – Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy

2 CNR-IOM DEMOCRITOS, SISSA, Trieste, Italy

* Corresponding authors emails: endrigo@sissa.it

DOI10.24435/materialscloud:ft-b3 [version v1]

Publication date: Oct 26, 2023

How to cite this record

Enrico Drigo, Maria Grazia Izzo, Stefano Baroni, Heat conductivity from energy-density fluctuations, Materials Cloud Archive 2023.162 (2023), https://doi.org/10.24435/materialscloud:ft-b3

Description

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.

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Keywords

thermal transport heat conductivity equilibrium molecular dynamics energy density