86 citations · 166 across the 12 of their papers we have counts for
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physics.comp-ph2021★ 60 cited
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert Schade, Tobias Kenter, Hossam Elgabarty +8
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…
cond-mat.other2021
Mixed-valence compounds as polarizing agents for Overhauser dynamic nuclear polarization in solids
Andrei Gurinov, Benedikt Sieland, Andrei Kuzhelev +7
In this paper we investigate a novel set of polarizing agents -- mixed-valence compounds -- by theoretical and experimental methods and demonstrate their performance in high-field…