2 papers
cond-mat.mtrl-sci2025
Towards superior van der Waals density functionals for molecular crystals
Dmitry V. Fedorov, Nikita E. Rybin, Mikhail A. Averyanov +3
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these…
cond-mat.mtrl-sci2025
Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
Alexey S. Kotykhov, Max Hodapp, Christian Tantardini +4
We present a protocol for automated fitting of magnetic Moment Tensor Potential explicitly including magnetic moments in its functional form. For the fitting of this potential we u…