Real-time propagation in time-dependent density functional theory is becoming increasingly popular for studying non-equilibrium electron dynamics as well as coupled dynamics of quantum-mechanical electrons and classical ions, e.g. within Ehrenfest dynamics. Because of the high computational cost of RT-TDDFT, owing to small time steps during numerical integration, oftentimes massive parallelization and high-performance computing are needed. This renders accurate treatment of exchange and correlation e.g. using hybrid functionals unfeasible.<br/><br/>In this talk we explain our recent efforts to address these problems through software development for the massively parallel, open-source Qb@ll code. We describe implementation and evaluation of efficient and accurate numerical integrators into the code, as well as its connection to the PETSc library. We also discuss our newly implemented module that uses a modern meta-generalized-gradient XC functional. Finally, we describe our efforts to make these developments sustainable by building the HPC academic research community through hands-on training on the code during a biennial TDDFT summer school and workshop.

Time stepping and exchange-correlation modules for massively-parallel real-time time-dependent density functional theory

2019 Spring National Meeting

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