Density functional theory based many-body analysis of electron transport through molecules

2010/09/30 by Fatemeh Mirjani, J. M. Thijssen, Joseph M. Thijssen · 2 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #cond-mat.mes-hall

paper · pdf · doi:10.1103/physrevb.83.035415

published as F. Mirjani and J. M. Thijssen, Phys. Rev. B 83, 035415 (2011) · 12 pages Phys. Rev. B 83, 035415 (2011)

arxiv created 2011/01/20 · openalex publication_date 2011/01/20 · arxiv updated 2011/01/21 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

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 nonequilibrium Green's function 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 local (spin) density approximation-DFT calculations. We then calculate the transport using many-body Green's function theory. We compare our results with existing density matrix renormalization group calculations for spinless and for spin-1/2 fermion chains and find good agreement.

Citations

• Low Temperature Transport through a Quantum Dot: The Anderson Model out of Equilibrium
• Density-matrix algorithms for quantum renormalization groups
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Some open questions in TDDFT: Clues from lattice models and Kadanoff–Baym dynamics
• Simple parameterization for the ground-state energy of the infinite Hubbard chain incorporating Mott physics, spin-dependent phenomena and spatial inhomogeneity

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