Ubiquitous intersections of electronic potential energy surfaces not only promote interstate transitions but also introduce nontrivial geometric phases in both electronic and nuclear wave-functions. Geometric phase (GP) effects in chemical dynamics are not well understood, and very often GPs are neglected in dynamical simulations that use the adiabatic representation. Using simple two-state linear vibronic coupling models, I will discuss three main questions associated with GP effects: 1) How do they manifest themselves in non-adiabatic quantum nuclear dynamics?  2) What system parameter can be used to assess their importance? 3) How do various approximate quantum and quantum-classical methods perform in capturing GP effects?

Geometric phase effects in non-adiabatic dynamics near two-state conical intersections

249th National Meeting (2015)

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