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Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula(GKF) have been widely used in the study of thermal conductivity of variousmaterials. However, there exist controversial simulation results which havehuge discrepancies with experimental ones in literatures. In this paper, wedemonstrate that the fluctuation in calculated thermal conductivity is due tothe uncertainty in determination of the truncation time, which is related tothe ensemble and size dependent phonon relaxation time. We thus propose a newscheme in the direct integration of heat current autocorrelation function(HCACF) and a nonzero correction in the double-exponential-fitting of HCACF todescribe correctly the contribution to thermal conductivity from low frequencyphonons. By using crystalline Silicon (Si) and Germanium (Ge) as examples, wedemonstrate that our method can give rise to the values of thermal conductivityin an excellent agreement with experimental ones.

How to Improve The Accuracy of Equilibrium Molecular Dynamics For Computation of Thermal Conductivity?