Heat conductivity from energy-density fluctuations.
| Autor: | Drigo E; SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy., Izzo MG; SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy., Baroni S; SISSA-Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy.; CNR-IOM DEMOCRITOS, SISSA, Trieste, Italy. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Nov 14; Vol. 159 (18). |
| DOI: | 10.1063/5.0168732 |
| Abstrakt: | 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 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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