Real-time TDDFT for Simulation Nonequilibrium Electron Dynamics: Recent Developments and Application

In this talk, I will discuss some of our latest developments and applications of real-time time-dependent DFT (RT-TDDFT) methods for investigating nonequilibrium electron dynamics in complex chemical systems [1]. In addition to discussing computational aspects of RT-TDDFT methodology that enable large-scale simulations, such as for studying proton radiation response to DNA in water, I will also discuss the multicomponent DFT extension of RT-TDDFT using the nuclear-electronic orbital method for simulating the coupled quantum dynamics of electrons and protons. I will conclude by discussing some of the outstanding challenges and possible avenues for further development.