no code implementations • 11 May 2022 • Chiheb Ben Mahmoud, Federico Grasselli, Michele Ceriotti
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature.
no code implementations • 21 Jun 2020 • Chiheb Ben Mahmoud, Andrea Anelli, Gábor Csányi, Michele Ceriotti
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory.