Spectral Method for Thermal Conductivity Calculations

We discuss several post-processing issues in molecular dynamics (MD) calculation of lattice thermal conductivity using the Green–Kubo formula. For crystals with high thermal conductivity such as SiC, converting the MD raw data on heat current fluctuations into thermal conductivity result is non-trivial. One can accelerate the process using Fast Fourier Transform and the spectral method. A few mathematical subtleties are cleared up. Due to finite data length, integration of the correlation function must be terminated before noise takes over; two termination criteria are proposed which give reasonable results for crystalline β-SiC. A simple solvable model that illustrates the above points and can be used for code-checking is presented.