From a local Green function to molecular charge transport
arXiv:cond-mat/0511140 · doi:10.1002/pssb.200404780
Abstract
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental scheme, rendering the procedure feasible, while at the same time physical insight into different local correlation contributions is obtained. Subsequently the Green function is used in the frame of the Landauer theory and the wide band approximation to calculate the electronic transmission coefficient across molecular junctions. The theory is applied to meta- and para-ditholbenzene linked to gold electrodes and various correlation contributions are analyzed.
References in corpus (9)
- Electron transport through a metal-molecule-metal junction
- Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels
- Current partition: Nonequilibrium Green's function Approach
- An `all-carbon' molecular device
- Electron Standing Wave Formation in Atomic Wires
- Diffusion Quantum Monte Carlo Calculations of Excited States of Silicon
- Incoherent charge transport through molecular wires: interplay of Coulomb interaction and wire population
- Fingerprints of mesoscopic leads in the conductance of a molecular wire
- Conductance of a molecular junction mediated by unconventional metal-induced gap states