Postdoctoral Researcher (Hanami) - Theory And Simulation Group - (So-539)

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. Its research lines focus on the newly-discovered physical and chemical properties that arise from the behaviour of matter at the nanoscale. ICN2 has been awarded the Severo Ochoa Center of Excellence distinction for three consecutive periods (2014-2018, 2018-2022, and 2023-2026). ICN2 comprises 19 Research Groups, 7 Technical Development and Support Units and Facilities, and 2 Research Platforms, covering different areas of nanoscience and nanotechnology.
Job Title: Postdoctoral Researcher Research Area or Group: Theory and Simulation Group
Description of Group/Project: 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 since its inception in 2015.
The Theory and Simulation Group participates in HANAMI (HPC Alliance for Applications and Supercomputing Innovation: the Europe-Japan collaboration). HANAMI is a three-year-long collaboration of 14 European research institutions and is funded by the European High Performance Computing Joint Undertaking as part of the Horizon Europe program. HANAMI supports the development and the improvement of the performance and transferability of European and Japanese HPC applications by leveraging the skills and expertise of the scientific community within Europe and Japan.
The Theory and Simulation Group will contribute to HANAMI on the topic of first-principles electrochemistry and battery research. This will be done in close collaboration with the research group of Minoru Otani at the University of Tsukuba. The work will be based on the Effective Screening Medium (ESM), a method and software for the study of electrified interfaces. ESM already has an interface for SIESTA, but at the moment it is not yet compatible with the most modern versions of SIESTA.

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