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cond-mat.mtrl-sci2021
Accurate effective harmonic potential treatment of the high-temperature cubic phase of Hafnia
Sebastian Bichelmaier, Jesús Carrete, Michael Nelhiebel +1
HfO is an important high- dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anhar…
physics.comp-ph2021
A Differentiable Neural-Network Force Field for Ionic Liquids
Hadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier +2
We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost.…