30 citations · 39 across the 12 of their papers we have counts for
3 papers · 1 filter
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi +4
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective…
Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
Ivan Tambovtsev, Yorick L. A. Schmerwitz, Gianluca Levi +4
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the tra…
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi +1
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typicall…