Massively-Parallel Real-time TDDFT using Plane-wave Pseudopotential Formulation: Application to Studying Electronic Excitation in Solvated DNA.

We discuss the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the planewave pseudopotential formulation for simulating electronic excitation and dynamics in complex systems. In particular, our implementation in Qb@ll code is discussed, and we present its application to studying non-equilibrium energy transfer excitation in solvated DNA under ion irradiation. We will discuss how propagating maximally-localized Wannier functions (MLWFs) can provide key insights at the molecular level. We further discuss how hybrid DFT functionals can be implemented efficiently using the time-dependent MLWFs.