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Local Current Density Calculations for Molecular Films from Ab Initio

Walz, Michael ; Bagrets, Alexei ; Evers, Ferdinand



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 ...

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