A classical MD framework computes phonon spectral densities and thermal transport in anharmonic solids by matching quantum Kubo correlators, yielding non-Lorentzian spectra and experimental agreement.
(d) Decomposition of the MD and perturbative-bubble conductivities into intraband propagation (κ P,s=s ′) and interband tunneling (κ C,s̸=s ′) contributions
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Lattice thermal transport from phonon spectra beyond perturbation theory
A classical MD framework computes phonon spectral densities and thermal transport in anharmonic solids by matching quantum Kubo correlators, yielding non-Lorentzian spectra and experimental agreement.