Uncontrolled non-adiabatic transitions between electronically excited states crucially limit the efficiency of light-driven materials. Such non-adiabatic transitions underly exciton annihilation, blinking, luminescence quenching, and other decay processes turning radiative energy into heat. Non-adiabatic molecular dynamics simulations are the method of first choice to address these challenges. I will review recent developments of non-adiabatic molecular dynamics using time-dependent density functional theory and Tully surface hopping with a focus on (i) nuclear dynamics and decoherence, (ii) algorithmic improvements, (iii) visualization, (iv) benchmarks. Illustrative applications will include simulations of gas-phase photochemistry, luciferin dyes for imaging, and titania nanoparticles.

Non-adiabatic molecular dynamics simulations

251st National Meeting (2016)

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