2.1k citations · 10.1k across the 64 of their papers we have counts for
5 papers · 1 filter
Spontaneous breaking of time-reversal symmetry at the edges of 1T' monolayer transition metal dichalcogenides
Line Jelver, Daniele Stradi, Thomas Olsen +2
Using density functional theory calculations and the Greens's function formalism, we report the existence of magnetic edge states with a non-collinear spin texture present on diffe…
A local Bayesian optimizer for atomic structures
Estefanía Garijo del Río, Jens Jørgen Mortensen, Karsten W. Jacobsen
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, c…
Definition of a scoring parameter to identify low-dimensional materials components
Peter Mahler Larsen, Mohnish Pandey, Mikkel Strange +1
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement an…
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials
Peter Bjørn Jørgensen, Karsten Wedel Jacobsen, Mikkel N. Schmidt
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we ext…
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…