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Accurate thermal conductivities from optimally short molecular dynamics simulations

The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art quantum simulation methods. We introduce a new method to co...

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Publicat a:Sci Rep
Autors principals: Ercole, Loris, Marcolongo, Aris, Baroni, Stefano
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2017
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5696481/
https://ncbi.nlm.nih.gov/pubmed/29158529
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-15843-2
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