{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/theory-and-numerical-simulation-of-heat","title":"Theory and numerical simulation of heat transport in multi-component systems","arxiv_id":"1808.03341","date":"2018-08-09","proceeding":null,"authors":["Riccardo Bertossa","Federico Grasselli","Loris Ercole","Stefano Baroni"],"abstract":"The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of linear response. To cope with these two problems we introduce two new concepts: a convective invariance principle for transport coefficients, in the first case, and multi-variate cepstral analysis, in the second. A combination of these two concepts allows one to substantially reduce the noise affecting the estimate of the thermal conductivity from equilibrium molecular dynamics, even for one-component systems.","url_abs":"https://arxiv.org/abs/1808.03341v4","url_pdf":"https://arxiv.org/pdf/1808.03341v4.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"theory-and-numerical-simulation-of-heat","repo_url":"https://github.com/lorisercole/sportran","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"theory-and-numerical-simulation-of-heat","repo_url":"https://github.com/lorisercole/thermocepstrum","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"theory-and-numerical-simulation-of-heat","repo_url":"https://github.com/ppegolo/sportran","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"theory-and-numerical-simulation-of-heat","repo_url":"https://github.com/sissaschool/sportran","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}