Kohn-Sham equations for nanowires with direct current

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.

References in corpus (1)

• Schroedinger equation for current carrying states

Cited by in corpus (6)

• Time-dependent density-functional theory for open systems
• Time-dependent density-functional theory for real-time electronic dynamics on material surfaces
• Lagrange multiplier based transport theory for quantum wires
• Current-constraining variational approaches to quantum transport
• Asymptotic non-equilibrium steady state operators
• A State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions