3 papers
physics.chem-ph2026
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.…
physics.chem-ph2026
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…
physics.chem-ph2026
Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal Orbitals
Jukka John, Hlynur Guðmundsson, Iðunn Björg Arnaldsdóttir +2
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully va…