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Dr. Federica Agostini

MPI Halle

Exact time dependent potential energy surface and Berry connection in non-adiabatic processes

06.02.2014 11:00 Uhr
PGI, Seminarraum 337-338

The Born-Oppenheimer description of molecular processes is among the most fundamental approximations in condensed matter physics and theoretical chemistry. It provides a very intuitive picture of solids and molecules as a set of nuclei moving on a single potential energy surface generated by the electrons in a given eigenstate. Many fascinating phenomena, however, such as vision, photo-voltaic processes and ionic heating in molecular junctions,
occur when this approximation breaks down. In this context, we are developing a new approach to deal with the coupled electron-nuclear dynamics in non-adiabatic conditions. The starting point [1,2] is the exact factorization of the time dependent molecular wave function into a nuclear wave function and an electronic factor that parametrically depends on nuclear positions. Coupled equations of motion for these two components are derived, which lead to the definition of the exact time dependent vector and scalar potentials. Our current work focuses on the analysis [3] of these potentials, with the idea of deriving approximate quantum-classical scheme [4] to treat non-adiabatic processes.

[1] A. Abedi, N. T. Maitra and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010).
[2] A. Abedi, N. T. Maitra and E. K. U. Gross, J. Chem. Phys. 137, 22A530 (2012).
[3] A. Abedi, F. Agostini, Y. Suzuki and E. K. U. Gross, Phys. Rev. Lett. 110, 263001 (2013).
[4] F. Agostini, A. Abedi, Y. Suzuki and E. K. U. Gross, Mol. Phys. 111, 3625 (2013).


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