Postdoctoral Researcher (HANAMI) - 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 three-year-long collaboration of 14 European research institutions and is funded (https://cordis.europa.eu/project/id/101136269) 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 (https://sugino.issp.u-tokyo.ac.jp/esm/) 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. The work will comprise the design and implementation of a new interface between ESM and the latest version of SIESTA, its validation, its benchmarking, and its exploitation in scientific applications. Work will also involve the optimization of SIESTA on the fastest and most powerful HPC infrastructures in Japan (FUGAKU,...).

Main Tasks and responsibilities:

The post holder will become the central person in the collaborative effort described above. Work will involve interfacing ESM with the most modern versions of the SIESTA code, as well as benchmarking and optimization of SIESTA (including the ESM module) on the most important HPC infrastructures in Japan. Additionally, once the codes have been tested and validated, the work will involve performing simulations of materials for energy storage (batteries, supercapacitors), in collaboration with our partners in Japan (Prof. Minoru Otani).

The post holder will undertake the following tasks:

- Contribution to the design, implementation, testing and demonstration of new methodologies and algorithms for the study of electrochemical processes.

- Performing benchmarks in HPC machines in Japan and carrying optimizations to improve performance of the codes.

- Execution of simulations in top HPC facilities, both in Europe and Japan.

- Contribution to the writing of applications to HPC centres (including EuroHPC systems) in order to secure the computational resources needed.

- Travel to Japan. It is expected that the post holder will visit the group in Tsukuba, Japan for about 1 month per year of employment. The post holder will contribute to the writing of HANAMI travel grant applications (HANAMI travel funds are held by the coordinating institution and they are allocated through recurrent internal calls).

- Preparation of scientific reports, journal articles and software documentation.