Berlin 2008 – scientific programme
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SYSA: Symposium Tayloring Organic Interfaces: Molecular Structures and Applications
SYSA 5: Poster Session SYSA
SYSA 5.66: Poster
Tuesday, February 26, 2008, 14:30–20:00, Poster A
Molecular Transport in Real-Space Density-Functional Calculations — •Paul Baumeister1 and Tomoya Ono1,2 — 1Institut für Festkörperforschung, Forschungszentrum Jülich, 52428 Jülich, Germany — 2Department of Precision Science and Technology, Osaka University, Suita, Osaka 565-0871, Japan
Real-space methods are very promising for large scale ab initio calculations of the electronic structure on systems with low symmetry. Especially the perfomance on massively parallel computers enables accurate first-principles calculations of large realistic setups. We have applied the transport formalism in real space [1] to π-conjugated organic molecules between copper surfaces. Focusing on the limit of zero bias voltage and applying a jellium model for the electrodes it becomes feasible to compute scattering wave functions and thus transport properties. Herein, the numerical results for the electronic structure of a molecule inside a junction are combined with analytical solutions of the jellium electrodes. Matching the incident and the outgoing wave function requires a Green-function method.
Support by the DFG-SPP 1243 and the Alexander von Humboldt foundation is gratefully acknowledged.
[1] K. Hirose, T.Ono, Y.Fujimoto, and S. Tsukamoto, First-principles Calculations in Real-Space Formalism, Electronic Configurations and TransportProperties of Nanostructures (Imperial College Press, London, 2005).