Heidelberg 2015 – scientific programme
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MO: Fachverband Molekülphysik
MO 20: Theory: Molecular Dynamics
MO 20.5: Talk
Thursday, March 26, 2015, 15:45–16:00, PH/SR106
Evolving classical nuclei on a single time-dependent potential in electronic non-adiabatic processes — •Federica Agostini1, Ali Abedi2, Yasumitsu Suzuki3, Seung Kyu Min1, Neepa T. Maitra2, and Eberhard K. U. Gross1 — 1Max-Planck-Institute of Microstructure Physics, Halle, Germany — 2Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, USA — 3National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan
The Born-Oppenheimer (BO) approximation allows us to visualize dynamical processes in molecular systems as a set of nuclei moving on a single potential energy surface representing the effect of the electrons in a given eigenstate. Yet, this is an approximation, and many interesting phenomena, such as vision or Joule heating in molecular junctions, take place in conditions beyond its range of validity. Nevertheless, the basic construct of the adiabatic treatment, the BO potentials, is employed to describe non-adiabatic processes, as the full problem is represented in terms of adiabatic states and transitions among them in regions of strong non-adiabatic coupling. But the concept of single potential energy is lost. An alternative point of view will be presented: a single, time-dependent, potential [1] arises from the exact factorization of the electron-nuclear wave function, providing the force [2, 3] that drives nuclear motion, also in non-adiabatic situations. [1] Abedi et al., PRL 110 263001 (2013); [2] Agostini et al., Mol. Phys. 111 3625 (2013); Agostini et al., arXiv:1406.4667 [physics.chem-ph] (2014); [3] Abedi et al., EPL 106 33001 (2014); Agostini et al., accepted JCP (2014).