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Journal of Chemical Physics, Vol.119, No.1, 1-5, 2003
Kohn-Sham equations for nanowires with direct current
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. (C) 2003 American Institute of Physics.