32 citations · 32 across the 2 of their papers we have counts for
3 papers
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…
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…
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…