1 citations · 1 across the 6 of their papers we have counts for
4 papers · 1 filter
An efficient approach to electron-phonon coupling calculations of heterostructures within an all-electron framework
Ignacio Gonzalez Oliva, Sebastian Tillack, Fabio Caruso +2
A major challenge in calculating electron-phonon coupling at interfaces from first principles is the prohibitive computational cost due to the large supercells involved. Here, we p…
FUCrIMODo: structure recovery from atomistic descriptors via multi-stage genetic algorithms
Louis Boehm, Martin Kuban, Claudia Draxl
Data-driven approaches to materials discovery rely on numerical representations of atomic structures as input for machine learning models. Inverting these descriptors - recovering…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
An exciting approach to theoretical spectroscopy
Martí 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…