2026-04-25T15:46:11Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1950 2023-10-26T10:42:21Z openaire_data community-mcarchive

Drigo, Enrico Drigo, Enrico Izzo, Maria Grazia Baroni, Stefano 2023-10-26 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. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:ft-b3 oai:materialscloud.org:1950 mcid:2023.162 eng Materials Cloud https://doi.org/10.48550/arXiv.2306.09070 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:px-wh info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode thermal transport heat conductivity equilibrium molecular dynamics energy density Heat conductivity from energy-density fluctuations info:eu-repo/semantics/other