Kohn-Sham equations for nanowires with direct current

TL;DR

This paper derives Kohn-Sham equations tailored for nanowires carrying direct current, incorporating current as a constraint through a Lagrange multiplier, enabling more accurate modeling of current-carrying nanoscale systems.

Contribution

It introduces a novel formulation of Kohn-Sham equations that explicitly include current constraints for nanowires, advancing computational methods for electronic transport.

Findings

Derived self-consistent equations for current-carrying orbitals.

Implemented a constrained minimization approach for the energy functional.

Provided a theoretical framework for modeling 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.