Materials Science

The Materials Science area focuses on specific use cases, with European and Japanese teams working together to achieve progress that wouldn’t be possible alone. The project includes short visits and at least three extended stays to accelerate research and plan future collaborations for long-term impact.

For research on sustainable materials for photovoltaics and energy storage, using large-scale HPC resources helps better understand hybrid organic-inorganic halide perovskites as solar collectors. This explains why they are so important and unique in various technologies.

Further atomistic research is needed to make these materials widely usable and solve existing issues. Researchers will first optimize their code for the Fugaku architecture and fine-tune parameters for large systems. Then, they will use Density Functional Theory (DFT) and Many-Body Perturbation Theory to assess the photoconversion efficiency of lead-free perovskites and study the effect of grain boundaries, using Japanese and European supercomputers.

HANAMI's work in materials covers several topics: Photovoltaics and Energy Storage, Electrochemistry and Battery Research, Hydrogen Storage and Non-equilibrium Charge-carrier Dynamics in 2D Materials

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Hydrogen Storage

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Large-scale Numerical Libraries

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Non-equilibrium Charge-carrier Dynamics in 2D Materials

Hydrogen Storage

The research on hydrogen storage in the project will focus on understanding hydrogen and its chemistry in systems like superconducting hydrides and hydrogen-bearing clathrate hydrates. The goal is to create accurate potential energy surfaces that maintain quantum accuracy in Monte Carlo simulations, which can then be used for further calculations involving nuclear quantum effects. This will enable predictive calculations of hydrogen-rich compounds, helping design high-temperature superconductors and hydrogen storage materials. Atomistic potentials will be derived using machine learning applied to data generated by the QMC TurboRVB code, building on the workflow developed at HANAMI.

Large-scale Numerical Libraries

An efficient and parallel framework that combines large-scale numerical libraries with Materials Science codes is key to advancing research on new materials. This will speed up material discovery and help develop materials with specific properties. The HANAMI project aims to create a system that ensures the most efficient parallel execution at both the numerical libraries and domain software levels. This is especially important for energy-related materials, as faster discovery can help address climate change by improving clean energy production and storage, making a significant impact on society.

Non-equilibrium Charge-carrier Dynamics in 2D Materials

The non-equilibrium dynamics of charge carriers in 2D materials, like TMDCSs, are key to their potential. Two-dimensional nanostructures are emerging as promising materials for photovoltaics, thermoelectrics, energy storage, light-emitting devices, and high-speed transistors. To address the global climate challenge, both experimental and theoretical efforts are needed. Finding efficient and abundant photoconversion materials could accelerate the transition to green energy. Transition metal dichalcogenides are relatively abundant and could lead to highly efficient devices.

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