7.5k citations · 12.1k across the 6 of their papers we have counts for
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physics.chem-ph2021★ 20 cited
First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states
Augustin Bussy, Jürg Hutter
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of o…
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…