Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle

The Journal of Chemical Physics
Julian AlbertVolker Engel

Abstract

It is commonly assumed that the time-dependent electron flux calculated within the Born-Oppenheimer (BO) approximation vanishes. This is not necessarily true if the flux is directly determined from the continuity equation obeyed by the electron density. This finding is illustrated for a one-dimensional model of coupled electronic-nuclear dynamics. There, the BO flux is in perfect agreement with the one calculated from a solution of the time-dependent Schrödinger equation for the coupled motion. A reflection principle is derived where the nuclear BO flux is mapped onto the electronic flux.

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May 10, 2016·The Journal of Chemical Physics·Julian AlbertVolker Engel

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Citations

May 3, 2019·The Journal of Chemical Physics·Thomas Schaupp, Volker Engel
Feb 17, 2021·The Journal of Chemical Physics·Thomas SchauppVolker Engel
May 5, 2021·The Journal of Chemical Physics·Kota Hanasaki, Kazuo Takatsuka

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