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Real-time time-dependent density functional theory (rt-TDDFT) with hybridexchange-correlation functional has wide-ranging applications in chemistry andmaterial science simulations. However, it can be thousands of times moreexpensive than a conventional ground state DFT simulation, hence is limited tosmall systems. In this paper, we accelerate hybrid functional rt-TDDFTcalculations using the parallel transport gauge formalism, and the GPUimplementation on Summit. Our implementation can efficiently scale to 786 GPUsfor a large system with 1536 silicon atoms, and the wall clock time is only 1.5hours per femtosecond. This unprecedented speed enables the simulation of largesystems with more than 1000 atoms using rt-TDDFT and hybrid functional.

Parallel Transport Time-Dependent Density Functional Theory Calculations with Hybrid Functional on Summit