275 citations · 514 across the 5 of their papers we have counts for
5 papers
Visualizing phonon edge states on molybdenum disulphide
Patrick Giese, Mathias Stokkebye Nissen, Stig Helveg +1
We employ Molecular Dynamics (MD) simulations to study atom vibrational amplitudes in carbon-supported Molybdenum Disulphide (MoS2) nanoparticles. Enhanced and correlated atom vibr…
Defect complexes in CrSBr revealed through electron microscopy and deep learning
Mads Weile, Sergii Grytsiuk, Aubrey Penn +9
Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electro…
Two-dimensional materials as ideal substrates for molecular quantum emitters
Haiyuan Wang, Nicolas Stenger, Peder Lyngby +3
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon gen…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Delta Self-Consistent Field as a method to obtain potential energy surfaces of excited molecules on surfaces
Jeppe Gavnholt, Thomas Olsen, Mads Engelund +1
We present a modification of the SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal su…