COMPUTATIONAL MODELING

Ab-initio Molecular Dynamics of an exciton hitting a FIrpic molecule. FIrpic is the most used dye in blue phosphorescent OLEDs, and its chemical degradation is responsible for the short device lifetime.
Supercalculating Infrastructure at CNR-ISTM Perugia.

 

Computational modeling is a well-established and consolidated activity within the DSCTM. The main activity of researchers working in the field of modelling concerns the development of new algorithms and models with practical applications in computer simulations of molecules, biological systems and materials. Similar computational initiatives are being developed at a national level: the Italian Institute of Technology (IIT) and the INSTM launched their own computational platforms. In Italy, various chemistry projects on computational grids (Village, CompChem) are also active in relation to parallel European Grid Initiatives (EGI). The DSCTM modeling activities are carried out in coordination with CECAM, a collection and funding point for European computational activities, of which the CNR is founder within his own participation in international research programs.

The objectives of modeling within DSCTM are twofold: (i) the development of new theoretical and computational methodologies in the chemical and materials sciences; (ii) the application of multiscale computational methods (from ab initio to coarse grain) to the design and predictive screening of new systems with specific functionalities and to the atomistic understanding of the fundamental phenomena underlying the operation of complex systems of interest in the sectors of interest.

Based on the wide national and international experience of staff involved in the project, both objectives appear to be feasible both independently and as interconnected tasks, providing the necessary flexibility to adapt to each of the strategic interest topics of DSCTM. The modelling skills within DSCTM are well integrated with the academic system and in some cases also with the industrial sector, through specific collaborations.

The identified strategic action fields were grouped as follows:
- Methodological development;
- Materials and processes for renewable energies;
- Molecules and materials for optoelectronics;
- Nanomaterials for electronics;
- Materials for cultural heritage;
- Biological systems.

Computational modeling action fields correspond to intervention lines with proven experimental experience within DSCTM, makes possible to establish strong synergies with the DSCTM more important thematic areas. The methodological development must therefore be understood in this sense as the theoretical-computational backbone, and every progress has an immediate relapse upon the possibility of solving new application problems with greater efficiency and accuracy.

Thanks to funding obtained over the past ten years, has been created a computational research infrastructure, which is represented by extensive computational resources distributed among various locations. The computing resources available in an aggregate dimensions are those of a mid-size computing center (about 3000 computational core), enabling high-profile scientific simulations at international level.

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