Density-functional theory of nonequilibrium tunneling

Abstract

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the electron-density variation and hence the inter- and intra-molecular bonding which in turn determines the transport magnitude. The standard approach for efficient characterization of steady-state tunneling combines ground-state density functional theory (DFT) calculations (of an effective scattering potential) with a Landauer-type formalism and ignores all actual many-body scattering. The standard method also lacks a formal variational basis. This paper formulates a Lippmann-Schwinger collision density functional theory (LSC-DFT) for tunneling transport with full electron-electron interactions. Quantum-kinetic (Dyson) equations are used for an exact reformulation that expresses the variational noninteracting and interacting many-body scattering T-matrices in terms of universal density functionals. The many-body Lippmann-Schwinger (LS) variational principle defines an implicit equation for the exact nonequilibrium density.

Title, abstract, and text are adjusted to precise formulations (the original version contained a logical error)

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• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces