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cond-mat.mtrl-sci2025
Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials
Dario A. Leon, Mikael Kuisma, Mikkel Ohm Sauer +6
We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS…
cond-mat.mtrl-sci2025
Dispersion-corrected Machine Learning Potentials for 2D van der Waals Materials
Mikkel Ohm Sauer, Peder Meisner Lyngby, Kristian Sommer Thygesen
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio…