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Kohn-Sham equations for nanowires with direct current

D. S. Kosov
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Abstract

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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D. S. Kosov. 2003-09-25. Kohn-Sham equations for nanowires with direct current. https://doi.org/10.1063/1.1584661

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