Excited-state forces are useful quantities to calculate for a variety of properties, such as exciton self-trapping, exciton diffusion, Stokes shifts, non-adiabatic dynamics, and optical generation of defects. However the calculations can be very computationally expensive. I will show efficient approaches for excited-state forces for the time-dependent density-functional theory (TDDFT), applied to photoisomerization of molecules for solar energy storage (solar thermal fuels), and the GW/Bethe-Salpeter equation, applied to exciton self-trapping in crystals. The approach is based on density-functional perturbation theory and the Hellman-Feynman Theorem, implemented in Octopus (www.octopus-code.org) for TDDFT and BerkeleyGW (www.berkeleygw.org) for GW/Bethe-Salpeter.

Excited-state forces in TDDFT and the Bethe-Salpeter equation

254th National Meeting (2017)

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