6 citations · 6 across the 4 of their papers we have counts for
7 papers
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Lorenzo Restaino, Diego Llorena Prieto, Jukka John +3
Absorption spectra up to 10 eV are calculated for a set of small molecules using a variational density functional approach in which the orbitals are optimized for each excited stat…
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Lorenzo Restaino, Jukka John, Diego Llorena Prieto +3
Rydberg excited states are challenging to describe due to their highly diffuse character. Orbital-optimized density functional calculations typically provide more accurate values o…
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Freeze-and-release direct optimization method for variational calculations of excited electronic states
Yorick L. A. Schmerwitz, Elli Selenius, Gianluca Levi
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically…
Natural-Orbital-Based Neural Network Configuration Interaction
Louis Thirion, Yorick L. A. Schmerwitz, Max Kroesbergen +5
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion.…
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…