Institution: Catalan Institute of Nanoscience and Nanotechnology
Contact e-mail: Ana Belén Avalos (firstname.lastname@example.org)
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The mission of the Catalan Institute of Nanoscience and Nanotechnology (ICN2) is to achieve the highest level of scientific and technological excellence in Nanoscience and Nanotechnology. The Theory and Simulation Group has broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic and electronic properties of systems with up to several thousands of atoms. TranSIESTA is an extension of SIESTA that enables the study of electronic transport phenomena in nanoscale devices. SIESTA is widely used by the academic community (about one thousand citations per year), and has been a flagship code of the MaX European Centre of Excellence for exascale computing in Materials Science (www.max-centre.eu) since its inception in 2015.
The project will be conducted in close collaboration with other SIESTA developers at the Institute of Materials Science of Barcelona (ICMAB-CSIC) and the Barcelona Supercomputing Centre (BSC-CNS), and in coordination with the developers of the other MaX flagship codes, a shell of leading European HPC centres, and selected European private-sector technological partners.
The work at the ICN2 node focuses on using advanced programming tools to turn SIESTA into a lighthouse exascale-oriented application with enhanced scientific capabilities.