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Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS and WS monolayers
Srinivisan Mahendran, Jesús Carrete, Andreas Isacsson +2
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the ant…
Neural-Network Force Field Backed Nested Sampling: Study of the Silicon p-T Phase Diagram
N. Unglert, J. Carrete, L. B. Pártay +1
Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio accuracy is required. In th…
Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN
Ashis Kundu, Yani Chen, Xiaolong Yang +5
Recent theoretical and experimental research suggests that -TaN is a semimetal with high thermal conductivity (), primarily due to the contribution of phonons ($κ_\texttt{ph}…
Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck +2
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation wi…