Local Current Density Calculations for Molecular Films from Ab Initio

Michael Walz; Alexei Bagrets; Ferdinand Evers

doi:10.1021/acs.jctc.5b00471

Local Current Density Calculations for Molecular Films from Ab Initio

J Chem Theory Comput. 2015 Nov 10;11(11):5161-76. doi: 10.1021/acs.jctc.5b00471. Epub 2015 Oct 16.

Authors

Michael Walz^{1

2}, Alexei Bagrets¹, Ferdinand Evers³

Affiliations

¹ Institute of Nanotechnology, Karlsruhe Institute of Technology , Campus North, D-76131 Karlsruhe, Germany.
² Institut für Theorie der Kondensierten Materie, Karlsruhe Institute of Technology , Campus South, D-76131 Karlsruhe, Germany.
³ Institute for Theoretical Physics, University of Regensburg , D-93040 Regensburg, Germany.

PMID: 26574313
DOI: 10.1021/acs.jctc.5b00471

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 10(3) 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).