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The first principles calculation of transport coefficients

Dario Alfe`·Michael J. Gillan
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Abstract

We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth's core conditions, which indicate that the viscosity of the liquid outer core is not substantially higher than that of typical liquid metals under ambient conditions.

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Dario Alfe`, Michael J. Gillan. 1998-05-07. The first principles calculation of transport coefficients. https://doi.org/10.1103/physrevlett.81.5161

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