Massively-Parallel Real-Time TDDFT Modules for Non-Equilibrium Electron Dynamics

Our goal is to build, test, and broadly disseminate new software capabilities for the real-time time-dependent density function theory (RT-TDDFT) simulations in the massively parallel open-source Qb@ll code, via mitigating two pressing limitations: (i) Large computational cost due to small time steps needed to control the numerical error of real-time integration. (ii) Limited accuracy of the electronic structure computed by commonly used exchange-correlation approximations.