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Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

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Covito,  F.
International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter;
Center for Free Electron Laser Science;

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acs.jctc.9b00893.pdf
(Publisher version), 797KB

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Citation

Covito, F., Rubio, A., & Eich, F. G. (2020). Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential. Journal of Chemical Theory and Computation, 16(1), 295-301. doi:10.1021/acs.jctc.9b00893.


Cite as: http://hdl.handle.net/21.11116/0000-0005-D9E1-8
Abstract
The search for exchange-correlation functionals going beyond the adiabatic approximation has always been a challenging task for time-dependent density-functional theory. Starting from known results and using symmetry properties, we put forward a nonadiabatic exchange-correlation functional for lattice models describing a generic transport setup. We show that this functional reduces to known results for a single quantum dot connected to one or two reservoirs and furthermore yields the adiabatic local-density approximation in the static limit. Finally, we analyze the features of the exchange-correlation potential and the physics it describes in a linear chain connected to two reservoirs where the transport is induced by a bias voltage applied to the reservoirs. We find that the Coulomb blockade is correctly described for a half-filled chain, while additional effects arise as the doping of the chain changes.