Walz, Michael and Bagrets, Alexei and Evers, Ferdinand (2015) Local Current Density Calculations for Molecular Films from Ab Initio. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (11). pp. 5161-5176. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
We present a formalism relying on density functional theory for the calculation of the spatially continuous electron current density j(r) and induced magnetic fields B(r) in molecular films in dc transport. The proposed method treats electron transport in graphene ribbons containing on the of order 103 atoms. The employed computational techniques scale efficiently when using several thousand CPUs. An application to transport through hydrogenated graphene will be presented. As we will show, the adatoms have an impact on the transmission function not only because they introduce additional states but also because their presence modifies the geometry of the carbon host lattice (lattice relaxation).
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRONIC-STRUCTURE CALCULATIONS; FUNCTIONAL THEORY; BASIS-SETS; TRANSPORT; GRAPHENE; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 May 2019 12:02 |
| Last Modified: | 07 May 2019 12:02 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4535 |
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