DFT-based many-body analysis of electron transport through molecules

Details DFT-based many-body analysis of electron transport through molecules DFT-based many-body analysis of electron transport through molecules

2010-09-27

arxiv.org/abs/1009.5312v3

F. Mirjani and J. M. Thijssen, Phys. Rev. B 83, 035415 (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

12 pages Phys. Rev. B 83, 035415 (2011)

Scientific paper

10.1103/PhysRevB.83.035415

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.

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