International Workshop on Multiscale Modelling of Materials for Energy Conversion Applications

Session

Poster Session

Nov 8, 2012, 5:15 PM

Athens, Greece

Conveners

Poster Session

• Vlasis Mavrantzas

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...

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...

24. tba

Angela Poschlad (Karlsruhe Institute of Technology)

11/8/12, 5:35 PM

Poster

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...

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...

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...