Regensburg 2025 – scientific programme
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 7: Materials for the Storage and Conversion of Energy (joint session MM/KFM)
KFM 7.2: Talk
Monday, March 17, 2025, 17:30–17:45, H22
"Effortless Embedding": Non-Parametric Solid-State Embedding for NMR Computations using All-Electron DFT — •Federico Civaia1, Simone S. Köcher2,1, Karsten Reuter1, and Christoph Scheurer1,2 — 1Fritz-Haber-Institut der MPG, Berlin — 2Institute of Energy Technologies (IET-1), Forschungszentrum Jülich GmbH, Jülich
Solid-state electrolytes are crucial in lithium-ion battery research, because of the pressing need for safe and durable high-energy storage solutions. Understanding Li-ion dynamics in these materials is essential for developing improved battery technologies. Owing to its non-destructive nature and sensitivity to atomic environments, solid-state nuclear magnetic resonance (SS-NMR) spectroscopy has become an invaluable tool for probing diverse Li-ion environments and investigating Li-ion mobility.
To facilitate the interpretation of experimental Li SS-NMR spectra, we are developing a method for computing NMR parameters of diamagnetic Li compounds using the linear-scaling, all-electron, density functional theory code FermiONs++ [1]. To allow the description of both crystalline and disordered materials, we employ a SS embedding method. In this regard, we present a consistent, non-parametric hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methodology for systematic and reproducible structure generation and SS embedding calculations.
[1] J. Kussman et al., J. Chem. Phys. 138, 134114 (2013); J. Chem. Theory Comput. 11, 918 (2015).
Keywords: Solid-state embedding; Density functional theory; QM/MM; NMR; FermiONs++