%0 Journal Article %1 albert2017communication %A Albert, Julian %A Hader, Kilian %A Engel, Volker %B The Journal of Chemical Physics %D 2017 %I American Institute of Physics %J The Journal of Chemical Physics %K ak-engel myown %N 24 %P 241101 %R 10.1063/1.5011807 %T Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle %U https://doi.org/10.1063/1.5011807 %V 147 %X 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.

@article{albert2017communication, 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.}, added-at = {2018-01-11T09:29:29.000+0100}, author = {Albert, Julian and Hader, Kilian and Engel, Volker}, biburl = {https://www.bibsonomy.org/bibtex/2d9e69c6d012eecdb3df7fdb9390ca098/ak-engel-uniwue}, booktitle = {The Journal of Chemical Physics}, comment = {doi: 10.1063/1.5011807}, description = {Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle: The Journal of Chemical Physics: Vol 147, No 24}, doi = {10.1063/1.5011807}, interhash = {e6eca802b777140a0ae907410fb60dd2}, intrahash = {d9e69c6d012eecdb3df7fdb9390ca098}, issn = {00219606}, journal = {The Journal of Chemical Physics}, keywords = {ak-engel myown}, month = dec, number = 24, pages = 241101, publisher = {American Institute of Physics}, timestamp = {2018-06-20T14:50:47.000+0200}, title = {Communication: On the calculation of time-dependent electron flux within the Born-Oppenheimer approximation: A flux-flux reflection principle}, url = {https://doi.org/10.1063/1.5011807}, volume = 147, year = 2017 }