MLIP trained on DFT enables Green-Kubo calculations showing strong, configuration-dependent thermal conductivity reductions from V_C, Mg_TC, Mg_Si and their clusters in 3C-SiC.
Physical Review B - Condensed Matter and Materi- als Physics79(2), 024112 (2009)
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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.
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Thermal Transport in SiC with Intrinsic Defects and Mg Transmutation Products
MLIP trained on DFT enables Green-Kubo calculations showing strong, configuration-dependent thermal conductivity reductions from V_C, Mg_TC, Mg_Si and their clusters in 3C-SiC.
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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.
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Virp: neural network-accelerated prediction of physical properties in site-disordered materials
A pipeline samples site-disordered material configurations with 400 virtual cells when the supercell is large enough, improving computational feasibility over quasirandom or cluster expansion methods.
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Polariton BECs: Theory and Concepts
Surveys theoretical concepts of polariton Bose-Einstein condensates, emphasizing that linear and non-interacting effects explain much of the phenomenology including bosonic correlations and coherence buildup.