An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions
(2006) Progress in Nonequilibrium Green's Functions III 35(1). p.17-24- Abstract
- We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/617131
- author
- Stefanucci, Gianluca LU and Almbladh, Carl-Olof LU
- organization
- publishing date
- 2006
- type
- Chapter in Book/Report/Conference proceeding
- publication status
- published
- subject
- keywords
- ab initio theory, nonequilibrium Green's functions, time-dependent density functional theory, steady-state current, electron-electron scatterings, dephasing mechanism, quantum transport, electrodes, Landauer-like formula
- host publication
- Journal of Physics: Conference Series
- volume
- 35
- issue
- 1
- pages
- 17 - 24
- publisher
- IOP Publishing
- conference name
- Progress in Nonequilibrium Green's Functions III
- conference location
- Kiel, Germany
- conference dates
- 2005-08-22 - 2005-08-26
- external identifiers
-
- wos:000238978100002
- scopus:33646515796
- ISSN
- 1742-6596
- 1742-6588
- DOI
- 10.1088/1742-6596/35/1/002
- language
- English
- LU publication?
- yes
- id
- e68fdb53-1b3b-4603-b824-c693dbf46e32 (old id 617131)
- date added to LUP
- 2016-04-01 12:25:09
- date last changed
- 2024-01-08 19:51:35
@inproceedings{e68fdb53-1b3b-4603-b824-c693dbf46e32, abstract = {{We present an exact ab initio theory for describing the motion of interacting electrons through nanoscopic constrictions. Our theory is based on time-dependent density functional theory (TDDFT) and nonequilibrium Green functions. We consider the system electrode-device-electrode initially contacted and in equilibrium, therefore the scheme is thermodynamically consistent. Besides the steady-state responses one can also calculate physical dynamical responses. We show that the steady-state current results from a dephasing mechanism provided the electrodes are macroscopic and the device is finite. In the d.c. case, we obtain a Landauer-like formula when the effective potential of TDDFT is uniform deep inside the electrodes}}, author = {{Stefanucci, Gianluca and Almbladh, Carl-Olof}}, booktitle = {{Journal of Physics: Conference Series}}, issn = {{1742-6596}}, keywords = {{ab initio theory; nonequilibrium Green's functions; time-dependent density functional theory; steady-state current; electron-electron scatterings; dephasing mechanism; quantum transport; electrodes; Landauer-like formula}}, language = {{eng}}, number = {{1}}, pages = {{17--24}}, publisher = {{IOP Publishing}}, title = {{An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions}}, url = {{http://dx.doi.org/10.1088/1742-6596/35/1/002}}, doi = {{10.1088/1742-6596/35/1/002}}, volume = {{35}}, year = {{2006}}, }