Kohn–Sham equations for nanowires with direct current

Journal Publication ResearchOnline@JCU
Kosov, D.S.
Daniel Kosov
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.

Journal

Journal of Chemical Physics

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Volume

119

ISBN/ISSN

1089-7690

Edition

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Issue

1

Pages Count

5

Location

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Publisher

American Institute of Physics

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Date

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EISSN

N/A

DOI

10.1063/1.1584661