
We present a factorization of the Ewald sum permitting efficient computation of the reciprocal space part of the molecular representation for the heat flux vector. We use the derived expression to evaluate thermal conductivity of a model of ethanol at several near-ambient state points.
Ethanol, molecular dynamics, Keywords: Ewald sum permitting efficient, Thermal conductivity, Heat flux vectors, thermal conductivity, Heat flux, ethanol, Molecular structure, molecular dynamics ; thermal conductivity ; ethanol
Ethanol, molecular dynamics, Keywords: Ewald sum permitting efficient, Thermal conductivity, Heat flux vectors, thermal conductivity, Heat flux, ethanol, Molecular structure, molecular dynamics ; thermal conductivity ; ethanol
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