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.
Unsupervised calculation of free energy barriers in large crys- talline systems
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Anharmonic calculations show random CoCrNi ISFE decreases and stays negative with temperature while LCO ISFE stays positive from 0-1000 K, with MD confirming unbounded vs finite dislocation dissociation.
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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.