2 papers
cond-mat.mtrl-sci2023
Stress and heat flux via automatic differentiation
Marcel F. Langer, J. Thorben Frank, Florian Knoop
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface. This potential determines many materials…
cond-mat.mtrl-sci2023
Heat flux for semi-local machine-learning potentials
Marcel F. Langer, Florian Knoop, Christian Carbogno +2
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and car…