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Heat conductivity from energy-density fluctuations

Drigo, Enrico
•
Izzo, Maria Grazia
•
Baroni, Stefano
2023
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
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.
DOI
10.1063/5.0168732
WOS
WOS:001104310600003
Archivio
https://hdl.handle.net/20.500.11767/137610
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85176383887
https://arxiv.org/abs/2306.09070
Diritti
open access
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