30 citations · 36 across the 3 of their papers we have counts for
4 papers
Simulated Solvation Dynamics of a Photoexcited Organic Molecule and the Associated Time-Resolved X-ray Scattering Signal
Simon Petry, Magnús Kristinsson, Asmus O. Dohn +3
Solvation shell reorganization is a key component of the dynamics after photoexcitation of a solvated molecule, especially for charge-transfer excitation in polar solvents. These s…
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…
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…
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…