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International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications

Nov 8 – 9, 2012
Athens, Greece
Europe/Athens timezone

Session

Poster Session

Nov 8, 2012, 5:15 PM
Athens, Greece

Athens, Greece

The workshop will be held in a hotel in central Athens which will provide sufficient accommodation for all workshop participants. The hotel will be announced here by end of September and then you can book. In order to arrange for your travel we recommend to you to book a flight to Athens International Airport (Eleftherios Venizelos) from which the hotel will be accessed conveniently.

Conveners

Poster Session

  • Vlasis Mavrantzas

Presentation materials

There are no materials yet.

  1. 21. Efficient scheme for modeling of disordered morphologies in organic semiconductors
    Denis Danilov
    11/8/12, 5:15 PM
    Poster
    Organic light emitting diodes (OLEDs) are typically fabricated by vapor deposition or solution processing of organic charge-transport and emitter materials. The typical resulting morphology of the material is an amorphous film. Because of localization, charge transport in the disordered materials takes place by hopping of charge carriers from one molecule to another. As a consequence, the...
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  2. 25. Multiscale Modelling of Charge Transport in High mobility molecular semiconductor
    Florian Steiner
    11/8/12, 5:25 PM
    Poster
    Recently, much attention has been paid to charge transport of high mobility molecular semiconductors [1]. Solution processed 6,13-bis(triisopropylsilyl ethynyl)- pentacene (TIPS-P) field effect transistors (FET) showed mobilities of up to 4.6 cm2/Vs [2] which is close to the performance of inorganic semiconductors. Until now most of the theoretical effort has been spent on a better...
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  3. 24. tba
    Angela Poschlad (Karlsruhe Institute of Technology)
    11/8/12, 5:35 PM
    Poster
  4. 23. Improving the scaling of the BigDFT electronic structure code
    Laura Ratcliff (CEA Grenoble)
    11/8/12, 5:45 PM
    Poster
    The fact that wavelets exhibit at the same time orthogonality and compact support makes them an ideal candidate basis set for O(N) calculations where one has to deal with localized quantities. We are currently implementing a new approach to O(N) DFT using Daubechies wavelets as an underlying basis set. The KS orbitals are expressed via an intermediate basis set which we call trace minimizing...
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  5. 22. BigDFT GridBean within the UNICORE framework, a component for fully automated workflows
    Frederic Bonnet
    11/8/12, 5:55 PM
    Poster
    Density functional theory (DFT) is the fundamental theory used to describe the quantum laws that governs the interactions between atoms and molecules within a molecular system. Realistic simulations requires a large amount of resources, which most often exceed the available resources given at a local site. These simulations belong to a certain class of High Performance Computing (HPC) and can...
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  6. 20. Organic Semiconductors For Advanced Electronics”Detailed atomistic simulations of the semi-crystalline nature of Regioregular Poly-3Hexyl-Thiophene (Rr-P3HT)
    Orestis Alexiadis
    11/8/12, 6:05 PM
    Poster
    We investigate the assembling and structure of regioregular poly-3-hexylthiophene (Rr-P3HT) chains using classical molecular dynamics simulations. Taking into account recent experimental findings that give evidence to a semicrystalline ordering of the P3HT system where crystalline lamellae are periodically separated by interlamellar amorphous zones we have carried out detailed atomistic...
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