File Download
There are no files associated with this item.
Links for fulltext
(May Require Subscription)
- Publisher Website: 10.1016/j.chemphys.2011.04.006
- Scopus: eid_2-s2.0-82255175069
- WOS: WOS:000297860500008
- Find via
Supplementary
- Citations:
- Appears in Collections:
Article: An efficient method for quantum transport simulations in the time domain
Title | An efficient method for quantum transport simulations in the time domain |
---|---|
Authors | |
Keywords | Dftb Molecular Electronics Quantum Transport Time Dependent Density Functional Theory |
Issue Date | 2011 |
Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys |
Citation | Chemical Physics, 2011, v. 391 n. 1, p. 69-77 How to Cite? |
Abstract | An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets. © 2011 Elsevier B.V. All rights reserved. |
Persistent Identifier | http://hdl.handle.net/10722/168591 |
ISSN | 2023 Impact Factor: 2.0 2023 SCImago Journal Rankings: 0.439 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wang, Y | en_US |
dc.contributor.author | Yam, CY | en_US |
dc.contributor.author | Frauenheim, Th | en_US |
dc.contributor.author | Chen, GH | en_US |
dc.contributor.author | Niehaus, TA | en_US |
dc.date.accessioned | 2012-10-08T03:21:14Z | - |
dc.date.available | 2012-10-08T03:21:14Z | - |
dc.date.issued | 2011 | en_US |
dc.identifier.citation | Chemical Physics, 2011, v. 391 n. 1, p. 69-77 | en_US |
dc.identifier.issn | 0301-0104 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168591 | - |
dc.description.abstract | An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets. © 2011 Elsevier B.V. All rights reserved. | en_US |
dc.language | eng | en_US |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys | en_US |
dc.relation.ispartof | Chemical Physics | en_US |
dc.subject | Dftb | en_US |
dc.subject | Molecular Electronics | en_US |
dc.subject | Quantum Transport | en_US |
dc.subject | Time Dependent Density Functional Theory | en_US |
dc.title | An efficient method for quantum transport simulations in the time domain | en_US |
dc.type | Article | en_US |
dc.identifier.email | Yam, CY:yamcy@graduate.hku.hk | en_US |
dc.identifier.authority | Yam, CY=rp01399 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1016/j.chemphys.2011.04.006 | en_US |
dc.identifier.scopus | eid_2-s2.0-82255175069 | en_US |
dc.identifier.hkuros | 210510 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-82255175069&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 391 | en_US |
dc.identifier.issue | 1 | en_US |
dc.identifier.spage | 69 | en_US |
dc.identifier.epage | 77 | en_US |
dc.identifier.isi | WOS:000297860500008 | - |
dc.publisher.place | Netherlands | en_US |
dc.identifier.scopusauthorid | Wang, Y=54409623400 | en_US |
dc.identifier.scopusauthorid | Yam, CY=7004032400 | en_US |
dc.identifier.scopusauthorid | Frauenheim, Th=7005494448 | en_US |
dc.identifier.scopusauthorid | Chen, GH=54408115900 | en_US |
dc.identifier.scopusauthorid | Niehaus, TA=6603072985 | en_US |
dc.identifier.citeulike | 9186619 | - |
dc.identifier.issnl | 0301-0104 | - |