Kohn-Sham equations for nanowires with direct current

Details Kohn-Sham equations for nanowires with direct current Kohn-Sham equations for nanowires with direct current

2003-02-10

arxiv.org/abs/cond-mat/0302186v2

Journal of Chemical Physics, 2003, Vol.119, No.1, pp.1-5

Physics

Condensed Matter

Scientific paper

10.1063/1.1584661

The paper describes the derivation of the Kohn-Sham equations for a nanowire with direct current. A value of the electron current enters the problem as an input via a subsidiary condition imposed by pointwise Lagrange multiplier. Using the constrained minimization of the Hohenberg-Kohn energy functional, we derive a set of self-consistent equations for current carrying orbitals of the molecular wire.

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