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Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture

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Rubio,  Angel
Nano-Bio Spectroscopy Group and ETSF, Dpto. Fisica de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC & DIPC, 20018 San Sebastián, Spain;
Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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PhysRevA.94.062511.pdf
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Citation

Albareda, G., Abedi, A., Tavernelli, I., & Rubio, A. (2016). Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture. Physical Review A, 94(6): 062511. doi:10.1103/PhysRevA.94.062511.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-4428-7
Abstract
It was recently shown [G. Albareda et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into an ensemble of nuclear wave packets effectively governed by nuclear conditional time-dependent potential-energy surfaces (C-TDPESs). Employing a one-dimensional model system, we show that for strong nonadiabatic couplings the nuclear C-TDPESs exhibit steps that bridge piecewise adiabatic Born-Oppenheimer potential-energy surfaces. The nature of these steps is identified as an effect of electron-nuclear correlation. Furthermore, a direct comparison with similar discontinuities recently reported in the context of the exact factorization framework allows us to draw conclusions about the universality of these discontinuities, viz., they are inherent to all nonadiabatic nuclear dynamics approaches based on (exact) time-dependent potential-energy surfaces.