Dear all,
FYI.
Best regards,
Iwan H. Sahputra
Iwan H. Sahputra
----- Forwarded Message -----
Subject: PhD-position in multi-scale modelling of time-dependent charge transport in organic wires
Category: Job
From: Thomas Frauenheim
Date: 27-Feb-2015 10:33
Message:
A DFG-funded 3-year PhD position for multi-scale modelling of time-dependent charege transport in organic wires is available immediately in the Bremen Center for Computational Materials Science at University of Bremen.
The major goal of the project is to develop in collaboration with two other PhD-students at Jacobs University Bremen (Prof. Ulrich Kleinekathoefer) and at KIT-Karsruhe (Prof. Marcus Elstner) a new comprehensive multi-scale strategy for time-dependent simulations of charge transport in linear molecular wires. Regarding simulation techniques these systems are highly challenging since charge transport mechanisms are depending on the chain length. Experimentally transport regimes between adiabatic Landauer-type coherent tunneling and non-adiabatic Marcus-hopping have been proven considering organic wires of varying lengths. A consistent theory should have the ability to capture all transitions in the transport regime depending on the wire length, thermal fluctuations and environmental effects.
Therefore, quantum dynamical methods based on a coarse grained description of electronic structure and treating envi-ronmental effects by using QM/MM-techniques as well as steady state non-equilibrium Greens Functions (NEGF) transport calculations under open boundary conditions will be advanced and applied to representative model-type systems, like e.g. oligo(aryleneethynylene) and (OAE), oligo(phenylene ethynylene) derivatives (OPE) as well as pi-stacked structures like DNA and helical peptides on which recent charge transport experiments have been performed.
Please send your application and CV to Prof. Thomas Frauenheim: frauenheim@bccms.uni-bremen.de
http://www.bccms.uni-bremen.de/
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Posted by: Iwan Halim Sahputra <halimits@yahoo.com>
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