On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD

Details On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD

2012-01-31

arxiv.org/abs/1201.6684v3

Physics

Chemical Physics

We updated this manuscript from second version by changing the title and abstract. This paper is submitted to J. Chem. Phys

Scientific paper

In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current. However, it is not commonly used as Green-Kubo relationship. Its wide use is hindered by the lack of a proper definition for integrated heat current (energy moment) under periodic boundary conditions. In this paper, we developed an appropriate definition for integrated heat current to calculate thermal conductivity of solids under periodic conditions. We applied this method to solid argon and silicon based systems; compared and contrasted with the Green-Kubo approach.

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