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

» presentations   » 2009.10.26-30

Quantum Master Equation for the study of electronic transport in organic systems

P. D. Manrique, R. Gutierrez, G. Seifert, and G. Cuniberti

NanoICT School 2009

2009.10.26-30 ; San Sebastian, Spain

We derive a non Markovian master equation for electronic transport through organic systems including the interaction of external bosonic degrees of freedom. Whitin this formalism we calculate the expression for the time dependent current (TDC) at arbitrary temperatures. Some partial results for the TDC are shown for different values of boson coupling in which we found significant changes at very short time evolution. In addition, for organic systems we calculate the total energy for different geometric configurations using density functional tight binding (DFTB) including the dispersion energy correction and contrast the results with MP2 methods finding a very good agreement.

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