The code computes the thermal conductivity via energy density fluctuations and the Seebeck coefficient from equilibrium molecular dynamics simulations. In order to read the dump file and compute the Fourier transform of the densities open the file "readdump.py" or "readdumpnpy.py".
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Calculation of static response quantities such as the Seebeck coefficient and the static dielectric constant. We compute also the non local thermal conductivity via the autocorrelation of the energy density. In the notebook a bayesian fit is provided in order to estimate the value at k=0.
enrdrigo/transportwithdensities
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Calculation of static response quantities such as the Seebeck coefficient and the static dielectric constant. We compute also the non local thermal conductivity via the autocorrelation of the energy density. In the notebook a bayesian fit is provided in order to estimate the value at k=0.
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