The fusion group materials modelling work advances thanks to the support of IFERC-CSC

Julio’s presentation at IFERC-CSC Workshop for JFRS-1 2021 projects, given on the 13th of May of 2022.

About one year ago, we wrote a post announcing that a collaborative EU-Japan HPC project led by the BSC Fusion Group’s researcher Julio Gutiérrez was generously funded in a competitive call coordinated within the framework of the Broader Approach (BA) Agreement.

This year, we are again glad to announce that our new project for the year 2022, titled Multi-Scale Atomistic Tungsten (MSAW), has been awarded 267K node-h (~10,688,000 core-h) on the Japan Fusion Reactor Simulator (JFRS-1), located at the Computational Simulation Centre of the International Fusion Energy Research Centre (IFERC-CSC) in Rokkasho (Aomori, Japan). The complete list of funded projects can be accessed here.

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Disentangling the electronic structure of tungsten metal

Projected Density of States (PDOS) spectra of bcc tungsten structure with 3456 atoms calculated using Linear-Scaling BigDFT, compared to hard x-ray photoelectron spectroscopy (HAXPES) valence band spectra. Image adapted from arXiv:2109.04761v1

Tungsten is one of the reference plasma-facing materials in fusion power devices due to its excellent temperature resistance and low tritium retention. The investigation of the electronic structure is key for implementing tungsten-based technologies as it is strongly related to the stability and properties of the material. However, despite the large efforts in studying the electronic properties of tungsten metal, some complex features are still not properly characterised.

The combination of state-of-the-art experimental and theoretical approaches is key to describing the electronic structure of tungsten, as presented in a recent publication in Physical Review B, entitled Lifetime effects and satellites in the photoelectron spectrum of tungsten metal“.

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Fusion Group presentation at the International Conference on Fusion Reactor Materials (ICFRM-20)

The BSC Fusion Group’s researcher Julio Gutiérrez Moreno will be attending and will present our recent progress on the FusionCAT ab initio materials modelling activities at the next International Conference on Fusion Reactor Materials (ICFRM-20) conference. ICFRM is the premier international conference and the leading platform for materials experts studying, developing and qualifying materials for fusion energy facilities from all over the world. This biannual conference focuses on fusion related structural, functional, plasma facing materials, including also irradiation effects, and materials engineering and technologies.

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Our collaborative EU-Japan HPC simulation project on large-scale ab-initio modelling of Tungsten

Atomistic structure of self-interstitial defect in bulk tungsten. Background image from JFRS-1 supercomputer, adapted from source (www.iferc.org)

We are glad to announce that a joint EU-Japan HPC project led by the BSC Fusion Group’s researcher Julio Gutiérrez has been recently granted 350K node-h (14,000,000 core-h). The project will run over one year on the Japan Fusion Reactor Simulator (JFRS-1), located at the Computational Simulation Centre of the International Fusion Energy Research Centre (IFERC-CSC) in Rokkasho (Aomori, Japan).

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Fusion Group presentation on linear-scaling DFT calculations of Tungsten at ACS Spring 2021

The BSC Fusion Group’s researcher Dr  Julio Gutiérrez presented our recent progress on the FusionCAT project work on “Large-scale ab-initio study of tungsten metal from linear-scaling density functional theory methods” at the American Chemical Society’s (ACS) Division Computers in Chemistry (COMP) Symposium on Materials Science focused on Method Development/Machine Learning/Material Properties (Paper ID 3529923). The presentation took place on April 5 and it is available on-demand between April 19-30 on the conference web platform.

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The flexibilities of wavelets for electronic structure calculations in large systems

The video recording and slides from the webinar given by our BigDFT collaborators on the 12th of November 2020, titled “The Flexibilities of Wavelets for Electronic Structure Calculations in Large systems”, is now available on the MaX Centre’s webpage. The webinar presents some of the features made possible by the peculiar properties of Daubechies wavelets, and it focuses on the usage of Density Functional Theory (DFT) for large-scale systems.

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