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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Veröffentlicht in:	Scientific reports 2017-11, Vol.7 (1), p.15835-11, Article 15835
Hauptverfasser:	Ercole, Loris, Marcolongo, Aris, Baroni, Stefano
Format:	Artikel
Sprache:	eng
Schlagworte:	119/118 639/301/1034/1037 639/766/119 639/766/259 639/766/530/2804 Data processing Humanities and Social Sciences multidisciplinary Noise reduction Science Science (multidisciplinary) Simulation Thermal conductivity Viscosity
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