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arxiv: 1302.1453 · v1 · pith:X2GDKRW5new · submitted 2013-02-06 · ⚛️ physics.chem-ph · cond-mat.other

Steps in the exact time-dependent potential energy surface

classification ⚛️ physics.chem-ph cond-mat.other
keywords tdpesexactadiabaticenergypotentialstepssurfacetime-dependent
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We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full electron-nuclear wave-function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. \textbf{105}, 123002 (2010)]. Employing a 1D model-system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of the steps and the nature of the switching between the adiabatic pieces of the TDPES.

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