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.
Journal of Chemical Physics
Journal of Chemical Physics
116
1089-7690
N/A
14
8
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American Institute of Physics
N/A
N/A
N/A
N/A
N/A
N/A
10.1063/1.1460857