DEMOCRITOS Simulation Center
Consiglio Nazionale delle Ricerche (CNR)
CNR, founded in 1923, is the largest Italian research organization comprising of 109 research Institutes, with about 6000 staff scientists and 500 administrative employees. In 2010, CNR attracted more than 150 M€ of external funding for research (~40 M€ from EU). The research team is part of the CNR Institute of Materials (IOM - Istituto Officina dei Materiali), which is located in Trieste. The Institute carries out interdisciplinary and atomic-scale research on the physical properties of nanostructured materials and systems. The main activities include design, numerical simulation, synthesis and analysis of molecular systems, nanostructured materials, soft matter and biomaterials, as well as the development of prototypical devices.
The CNR-IOM unit of theory and simulation of nanostructured materials is lead by Dr. Stefano Fabris, the PI and the contact person of the CNR unit in chipCAT. Dr. Fabris has a longstanding expertise on the simulation of catalytic and electro catalytic processes by means of multiscale computational modeling combining density functional theory, state-of-the art methods for the efficient sampling of free energy surfaces, classical and ab-initio molecular dynamics, and embedding approaches such as QM/MM. The chipCAT research team will be formed by the PI and by two postdoctoral researchers having specific experience on computational modeling of surface and interface phenomena and on the simulation of (electro-)catalytic reactions and processes. The chipCAT research team will be supported by the PI’s research group. The PI also leads the theory group of the Italian synchrotron radiation facility Elettra. In this framework, a longstanding collaborative research program was developed with the Materials Science Beamline, managed by CUP. The group develops and applies computational methods for the accurate simulation of spectroscopy and microscopy data (STM, XPS, XAS, EELS, IR, and Raman). Such expertise and techniques are at the core of the present project, and will be used to characterize the surface and interface active sites of the model catalysts; to investigate the binding, mobility, and dynamics of adsorbates; and to identify the mechanisms and thermodynamics of the relevant chemical and electrochemical reactions.
The computer software necessary for the simulations is developed at CNR-IOM and SISSA and is highly optimized for large-scale computing facilities. QUANTUM ESPRESSO (www.quantum-espresso.org, QE) is one of the most popular open source software for materials simulations based on DFT, plane waves, and pseudopotentials. CNR-IOM has access to local high-performance, high- throughput, parallel computing facilities consisting of more than 1000 computing cores. The upgrade of this local parallel cluster, scheduled for spring 2013, will make it the second most powerful in Italy (130 Teraflops). This local computing facility is however shared by many research groups belonging to three local scientific institutions (CNR, SISSA, and the International Center for Theoretical Physics). Achievement of the CPU-intensive project objectives requires additional high-performance computational nodes to be fully dedicated to the RTD activities of chipCAT and whose cost is included in the project budget. In addition, the group regularly access to national and international tier-0 and tier-1 supercomputing infrastructures (e.g. CINECA and PRACE) gained through highly competitive calls for proposals.
IOM is an Institute of CNR without a separate legal entity: IOM has the same legal entity of CNR (signing the GPFs). All the staff involved on the project are to be hired from CNR.