2008/07/31 by Per Hyldgaard
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #cond-mat.other #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.78.165109
Title, abstract, and text are adjusted to precise formulations (the original version contained a logical error)
arxiv created 2008/08/03 · openalex publication_date 2008/10/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 intermolecular and intramolecular bondings which in turn determine 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 (LS) 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 LS variational principle defines an implicit equation for the exact nonequilibrium density.