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Electron dynamics in extended systems within real-time time-dependent density functional theory


Kononov, Alina; Lee, Cheng-Wei; Santos, Tatiane Pereira dos; Robinson, Brian; Yao, Yifan; Yao, Yi; Andrade, Xavier; Baczewski, Andrew; Constantinescu, Emil; Correa, Alfredo A.; Kanai, Yosuke; Modine, Normand; Schleife, Andre


Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron-electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.