SI2-SSE: Massively-Parallel Real-Time TDDFT Modules for Non-Equilibrium Electron Dynamics

In the poster for SI2-SSE: Massively-Parallel Real-Time TDDFT Modules for Non-Equilibrium Electron Dynamics, we describe our current effort that is funded by the NSF through the SI2 program. 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.