30 citations · 39 across the 12 of their papers we have counts for
12 papers
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Lorenzo Restaino, Diego Llorena Prieto, Jukka John +4
Previous benchmarks of orbital-optimized density functional calculations of transition intensities in molecules have primarily been restricted to the lowest electronic excitation.…
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 +4
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-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Lorenzo Restaino, Giulia Gamboni, Elli Selenius +1
Orbital-optimized (OO) density functional calculations provide a time-independent, variational route to electronic excitations, alternative to presently widely used time-dependent…
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón +1
Calculations of the lowest valence π* as well as the 3s and higher energy 3pσ Rydberg excited states of the CO2 molecule are carried out using density functionals with variational…
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.…
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…
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…
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
Elli Selenius, Alec Elías Sigurdarson, Yorick L. A. Schmerwitz +1
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to…
Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Alec E. Sigurðarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten +2
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized b…