9 papers
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…
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…
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
DarÃo Barreiro-Lage, Gianluca Levi, Hannes Jonssón +1
Calculations of the lowest valence Ï* as well as the 3s and higher energy 3pÏ Rydberg excited states of the CO2 molecule are carried out using density functionals with variationa…
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…