ROSA decomposes the vibrational space of vitreous silica into six mutually orthogonal subspaces for bond-stretching, oxygen motions, tetrahedral strains, and bending modes, showing rigid rotations are enslaved to bending.
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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.
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The vibrational spectrum of vitreous silica: rigorous decomposition via recursive orthogonal splitting analysis
ROSA decomposes the vibrational space of vitreous silica into six mutually orthogonal subspaces for bond-stretching, oxygen motions, tetrahedral strains, and bending modes, showing rigid rotations are enslaved to bending.
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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.