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ISO 9001:2008

MATERIALS SCIENCE

The Materials Science Lab supports users by developing and maintaining different codes for atom simulation. Along with specific knowledge in the ab initio simulation area, in particular the main Car-Parrinello Molecular Dynamics packages (CPMD and CPV), we have recently developed:

TBPack (Tight Binding Package): a Tight-Binding Molecular Dynamics application for the study of materials’ structural and electron properties.
CMPTool (Caspur Model Potential Tool): a Classical Molecular Dynamics application based on Stillinger-Weber’s and Tersoff’s potential models for the study of structural properties in systems of millions of atoms.

Currently we are developing CMSapi (Computational Materials Science application program interface), a multiplatform Materials Science library which will be the building block of the future versions of TBPack e CMPTool.

Since January 2004 CMSPortal, an infrastructure for constructing vertical portals for scientific computing, has been available. This service allows the user to access some of CASPUR’s Materials Science applications directly from his browser, specifying completely his simulation’s input parameters, executing it on the computing servers and visualizing the results on a graph.

We collaborate with several research groups in Italy, Europe and the United States. Along with the National Research Council (Amedeo Palma) and the Princeton University (Roberto Car and Antoine Kahn), we are studying the structural and electronic properties of organic semiconductors. In collaboration with G. Ciccotti (University of Rome "La Sapienza"), J. Hutter (Zürich University) and A. Alavi (Cambridge University) we are working on reactions in surface and in metals bulk.

With the University of Cagliari (Luciano Colombo) and ENEA (F. Cleri), we have wide-ranging collaborations aiming to define instruments for the investigation of the structural and electron properties of complex materials.