Construction of Machine-Learning Interatomic Potential under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides
COMPUTER PHYSICS COMMUNICATIONS（2024）
关键词
Machine -learning interatomic potential,(MLIP),Artificial neural network (ANN) potential,Thermal conductivity (TC),Green-Kubo method,First -principles molecular dynamics (FPMD),Regularization
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