Heat conductivity from energy-density fluctuations

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...

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Bibliographic Details
Published inarXiv.org
Main Authors Drigo, Enrico, Izzo, Maria Grazia, Baroni, Stefano
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 16.11.2023
Subjects
Argon
Cepstral analysis
Correlation
Density
Physics - Materials Science
Thermal conductivity
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Summary: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 compared with a recently proposed similar technique, which utilizes mass-density, instead of energy-density, fluctuations.
ISSN:2331-8422
DOI:10.48550/arxiv.2306.09070