Nonadiabatic (NA) dynamics are required to treat the electron nuclear correlations in photoexcited systems that can not be treated with Born-Oppenheimer molecular dynamics. The most prominent methods to present the NA effects are mean-field (MF) Ehrenfest and the fewest switches surface hopping (FSSH) schemes. In this study, the electronic and nuclear dynamics for noble metal (Ag, Au) systems are investigated through dynamics with nonadiabatic coupling to understand the electronic excited states and decay to lower energy states. Both thiolate-protected and bare nanoparticles are examined with a combination of time-dependent Kohn-Sham (TDKS) and linear response time-dependent density functional theory (LR-TDDFT).

Electron and nuclear dynamics in gold and silver nanoparticles

249th National Meeting (2015)

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