Thermal Conductivity Calculation Using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER（2024）
Key words
Machine-learning interatomic potential (MLIP),Allegro,Thermal conductivity,Homogeneous non-equilibrium molecular dynamics (HNEMD),Spectral heat current (SHC),First-principles molecular dynamics (FPMD)
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