Local surrogate models for harmonic vibrational entropy in multilattices achieve linear scaling with sublattice-resolved locality proofs and controlled truncation error on finite-range models.
Evaluation of harmonic methods for calculating the free energy of defects in solids
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Local Surrogates for Harmonic Vibrational Entropy in Multilattices
Local surrogate models for harmonic vibrational entropy in multilattices achieve linear scaling with sublattice-resolved locality proofs and controlled truncation error on finite-range models.