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cond-mat.mtrl-sci2025
Computational uncertainties in lattice thermal conductivity prediction of crystalline solids
Yagyank Srivastava, Amey G. Gokhale, Ankit Jain
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE…
cond-mat.mtrl-sci2024
Accelerating Phonon Thermal Conductivity Prediction by an Order of Magnitude Through Machine Learning-Assisted Extraction of Anharmonic Force Constants
Yagyank Srivastava, Ankit Jain
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force co…