Cargando…

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

[Image: see text] 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 fu...

Descripción completa

Detalles Bibliográficos
Autores principales: Covito, Fabio, Rubio, Angel, Eich, Florian G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964416/
https://www.ncbi.nlm.nih.gov/pubmed/31738542
http://dx.doi.org/10.1021/acs.jctc.9b00893
Descripción
Sumario:[Image: see text] 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.