8 citations · 9 across the 3 of their papers we have counts for
13 papers
General-purpose LLMs as Constrained Crystal Composition Generators
Hedda Oschinski, Maximilian L. Ach, Konstantin S. Jakob +2
The targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific genera…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
Jingkai Quan, Nikita Rybin, Matthias Scheffler +1
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's tr…
Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model
Elia Stocco, Christian Carbogno, Mariana Rossi
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable…
Spectral tuning of hyperbolic shear polaritons in monoclinic gallium oxide via isotopic substitution
Giulia Carini, Mohit Pradhan, Elena Gelzinyte +26
Hyperbolic phonon polaritons - hybridized modes arising from the ultrastrong coupling of infrared light to strongly anisotropic lattice vibrations in uniaxial or biaxial polar crys…
Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy
Niclas S. Mueller, Alexander P. Fellows, Ben John +13
Hexagonal boron nitride (hBN) is an important 2D material for van der Waals heterostructures, single photon emitters, and infrared nanophotonics. The optical characterization of mo…