Schrödinger equation for current carrying states

Kosov, D.S. (2002) Schrödinger equation for current carrying states. Journal of Chemical Physics, 116 (14). pp. 6368-6375.

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Schrödinger equation with given, a priori known current is formulated. A nonzero current density is maintained in the quantum system via a subsidiary condition imposed by vector, local Lagrange multiplier. Constrained minimization of the total energy on the manifold of an arbitrary current density topology results into a nonlinear self-consistent Schrödinger equation. The applications to electronic transport in two-terminal molecular devices are developed and new macroscopic definition of a molecular current–voltage characteristic is proposed. The Landauer formula for the conductance of an ideal one-dimensional lead is obtained within the approach. The method is examined by modeling of current carrying states of one-dimensional harmonic oscillator.

Item ID: 27288
Item Type: Article (Research - C1)
ISSN: 1089-7690
Date Deposited: 24 Jun 2013 00:13
FoR Codes: 02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics @ 50%
03 CHEMICAL SCIENCES > 0307 Theoretical and Computational Chemistry > 030704 Statistical Mechanics in Chemistry @ 50%
SEO Codes: 97 EXPANDING KNOWLEDGE > 970102 Expanding Knowledge in the Physical Sciences @ 100%
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