4 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…
Simulating Nonadiabatic Dynamics in Benzophenone: Tracing Internal Conversion Through Photoelectron Spectra
Lorenzo Restaino, Thomas Schnappinger, Markus Kowalewski
Benzophenone serves as a prototype chromophore for studying the photochemistry of aromatic ketones, with applications ranging from biochemistry to organic light-emitting diodes. In…