32 citations · 40 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2020
A QM/MD coupling method to model the ion-induced polarization of graphene
Joshua D Elliott, Alessandro Troisi, Paola Carbone
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The…
cond-mat.mtrl-sci2019★ 32 cited
Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
Joshua Elliott, Nicola Colonna, Margherita Marsili +2
The Bethe-Salpeter Equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron-hole interactions. As input, BSE cal…