DFT-based many-body analysis of electron transport through molecules
Abstract
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium Green's function (NEGF) calculations. Our method is based on a mapping of the Hamiltonian on the molecule to a limited set of many-body eigenstates. This generates a many-body Hamiltonian with parameters obtained from ground state L(S)DA-DFT calculations. We then calculate the transport using many-body Green's function theory. We compare our results with existing density matrix renormalization group (DMRG) calculations for spinless and for spin-1/2 fermion chains and find good agreement.
Keywords
Cite
@article{arxiv.1009.5312,
title = {DFT-based many-body analysis of electron transport through molecules},
author = {Fatemeh Mirjani and Joseph M. Thijssen},
journal= {arXiv preprint arXiv:1009.5312},
year = {2011}
}
Comments
12 pages Phys. Rev. B 83, 035415 (2011)