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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology



Monday, 01 September 2003
(at 11:15 in room Phy 4.1.13)
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First-principle calculations of charge transport through single molecules

Martin Albrecht

Theoretical Chemistry
Universität Siegen
   






The theoretical understanding of the electron transport mechanisms at the molecular scale requires a detailed knowledge of the electronic structure of the molecular scatterer from which equilibrium and, possibly, nonequilibrium properties could be extracted. The talk presents a novel ansatz resting on a wavefunction based procedure which allows for a rigorous calculation of the entire energy spectrum of the system in question. From this the density of states and the transmission coefficient are obtained and their role is illuminated for various coupling strengths. In particular a Green function method has been developed, which can be efficiently constructed in the frame of a local incremental scheme. This allows both for numerical feasibility and for an analysis of physical contributions with a local resolution. The feasibility of the approach is exemplified for the benzene dithiol junction and more complex systems.

Invited by G. Cuniberti (MC seminar)

last modified: 2018.10.24 Mi
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