3 code implementations • 2 May 2023 • Marcel F. Langer, J. Thorben Frank, Florian Knoop
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface.
2 code implementations • 25 Mar 2023 • Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials.