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

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-dimensio...

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Veröffentlicht in:The Journal of chemical physics 2017-12, Vol.147 (24), p.241101-241101
Hauptverfasser: Albert, Julian, Hader, Kilian, Engel, Volker
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5011807