Kohn–Sham equations for nanowires with direct current

Kosov, D.S. (2003) Kohn–Sham equations for nanowires with direct current. Journal of Chemical Physics, 119 (1). pp. 1-5.

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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.

Item ID: 26480
Item Type: Article (Research - C1)
ISSN: 1089-7690
Date Deposited: 23 Jun 2013 23:30
FoR Codes: 02 PHYSICAL SCIENCES > 0204 Condensed Matter Physics > 020403 Condensed Matter Modelling and Density Functional Theory @ 100%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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