Heat conductivity from energy-density fluctuations
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arXiv
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866913216453410816 |
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| author | Drigo, Enrico Izzo, Maria Grazia Baroni, Stefano |
| author_facet | Drigo, Enrico Izzo, Maria Grazia Baroni, Stefano |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2306_09070 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Heat conductivity from energy-density fluctuations Drigo, Enrico Izzo, Maria Grazia Baroni, Stefano Materials Science 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. |
| title | Heat conductivity from energy-density fluctuations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2306.09070 |