Reliability and performances of real-time time-dependent auxiliary density functional theory

We recently adapted the Auxiliary DFT framework as implemented in deMon2k to simulation of time-dependent problems via Runge and Gross equations. Our implementation so-called Real-Time-Time-Dependent ADFT (RT-TD-ADFT) fully benefits from algorithms available carry out variational density fitting, notably MINRES algorithm proposed for self-consistent-field calculations. test here first time context RT-TD-ADFT. report extensive benchmarks calculations assess reliability framework. These encompass construction absorption spectra gas phase solvent, calculation electronic stopping power curves, irradiation zeolites by swift ions investigation charge migrations with attosecond resolution. All our results are very encouraging. show that even small auxiliary basis sets sufficient obtain almost undisguisable those obtained large flexible bases. Overall, we establish RT-TD-ADFT simulate electronics dynamics or molecular systems.