3 papers
cond-mat.mtrl-sci2026
An exciting approach to theoretical spectroscopy
Martà Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
cond-mat.mtrl-sci2025
Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS monolayer
Ignacio Gonzalez Oliva, Sebastian Tillack, Fabio Caruso +2
By means of first-principles calculations, we investigate the role of electron-phonon interaction in the electronic structure of hybrid interfaces, formed by MoS and monolayers…
cond-mat.mtrl-sci2025
Automatic Generation of Maximally Localized Wannier Functions via Optimized Projection Functions and Self-projections
Sebastian Tillack, Claudia Draxl
We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard…