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Different molecular dynamics methods like the direct method, the Green-Kubo(GK) method and homogeneous non-equilibrium molecular dynamics (HNEMD) methodhave been widely used to calculate lattice thermal conductivity($\kappa_\ell$). While the first two methods have been used and compared quiteextensively, there is a lack of comparison of these methods with the HNEMDmethod. Focusing on the underlying computational parameters, we present adetailed comparison of the GK and HNEMD methods for both bulk and vacancy Siusing the Stillinger-Weber potential. For the bulk calculations, we find bothmethods to perform well and yield $\kappa_\ell$ within acceptableuncertainties. In case of the vacancy calculations, HNEMD method has a slightadvantage over the GK method as it becomes computationally cheaper for lower$\kappa_\ell$ values. This study could promote the application of HNEMD methodin $\kappa_\ell$ calculations involving other lattice defects like nanovoids,dislocations, interfaces.

Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity