LTFN has a strong expertise in multiscale Computational Modeling from nano- to macro- with the target to understand the growth mechanisms and properties of novel materials, materials’ behavior and/or nano-device manufacturing processes with the target to enable the reliable large-scale manufacturing of devices and systems.
The Computational modeling capabilities of LTFN include:
- Bottom-up modeling approach using First principles calculations (DFT)
- Modeling and analysis methods of structural, optical and vibrational properties of isotropic/anisotropic nanomaterials, 2D materials, nanoparticles, polymers, inorganic/organic hybrid systems
- Optoelectronic modeling of OE devices (OPVs, OLEDs, OTFTs, etc.)
- Optical Engineering for OE devices and Optical Systems
- Modeling of nanomechanical response of multilayered structures
First principles calculations demand lots of computational resources and computer time. HPC infrastructures, such as Hellasgrid [http://www.hellasgrid.gr/] and hpc grnet [https://hpc.grnet.gr/], consisting of a large number of computers with high-speed internode communication, are necessary to perform such calculations in resonable time.