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Nuclear quantum effects in the thermal conductivity of solid hydrogen

Zheng, Hengtai et al.
arXiv (All) · Papers
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chemical-physicscomputational-physicsmaterials-science
We use a combination of path integral and lattice dynamics methods to calculate the thermal conductivity of solid parahydrogen. Path integral molecular dynamics is first used to calculate a centroid potential of mean force at each temperature, on which a harmonic phonon basis is constructed using th
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