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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DOI: 10.1063/1.1584661
View at Publisher Website: http://dx.doi.org/10.1063/1.1584661
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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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