Orbital Optimized Density Functional Theory for Electronic Excited States

Density functional theory (DFT) based modeling of electronic excited states is importance for investigation the photophysical/photochemical properties and spectroscopic characterization large systems. The widely used linear response time-dependent DFT (TDDFT) approach however not effective at many types states, including (but limited to) charge-transfer doubly core-level excitations. In this perspective, we discuss state-specific orbital optimized (OO) approaches as an alterative to TDDFT states. We motivate use OO-DFT methods reasons behind their relatively restricted historical usage (vs TDDFT). subsequently highlight modern developments that address these factors allow efficient reliable computations. Several successful applications challenging excitations are also presented, indicating practical efficacy. thus increasingly becoming a useful route computing chemical conclude by discussing limitations challenges still facing methods, well some potential avenues addressing them.