2 papers
cond-mat.mtrl-sci2024
Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition
Chiheb Ben Mahmoud, Louise A. M. Rosset, Jonathan R. Yates +1
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can he…
cond-mat.mtrl-sci2024
The Wannier Function Software Ecosystem for Materials Simulations
Antimo Marrazzo, Sophie Beck, Elena R. Margine +7
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packag…