As we recently posted, new INTERSECT project deliverables are out! Deliverable 2.5, "Semantic interoperability of the automated workflows through SimPhoNy", by our intersecters M. Büschelberger, K. Frei, C. Eichheimer, J. F. Morgado, F. Benedetto, C. Rosati, M. Bertocchi, and A. Calzolari, has been developed within Task...
We have just released a new INTERSECT flyer with complete information about our project. Read more about INTERSECT, its objectives, advanced solutions for industry-driven research, and IM2D - Interoperable Material-to-Device - model. IM2D will be officially released in winter 2021 but a beta version is now available on...
At the end of our project period M30+1, we have produced new project deliverables! Specific advancements have been made in INTERSECT with the acquisition of the required data for the various simulation steps, so that our automated infrastructure is able to handle, store, and share data,...
Our intersecter Nicola Marzari from EPFL will be plenary speaker for the "Materials acceleration" session of the Virtual Materials Design 2021 workshop, with the following speech scheduled on July 20, 2021: "Digital infrastructures for materials discovery: the convergence of databases, simulations, and accelerators". The...
A new paper about “TB2J: A python package for computing magnetic interaction parameters“, by X. He, N. Helbig, M. J. Verstraete, E. Bousquet has been published on "Computer Physics Communications" (Volume 264, July 2021, 107938). Abstract: We present TB2J, a Python package for the automatic...
On November 2, 2021, 3.50 pm, our PI Nicola Marzari from EPFL will give a speech about "Exascale challenges in low dimensional materials" during Session 3., Challenges in atomistic Modeling, of the CECAM Flagship workshop "Modeling Materials at realistic space and time scales via optimal...
The SIESTA project has just published a list of lectures of the school. It is a combination of new recordings uploaded to the SIESTA Project YouTube channel and a few fragments of a recent webinar given in the context of the MaX Centre of Excellence. On Monday 21st June...
On June 22, 2021, our PI Nicola Marzari from EPFL, director of NCCR MARVEL, will discuss about the new materials discovery during the second edition of nexFrontier series, "Novel Materials Discovery - The Marvel of Computational Science" organized by SwissNex, together with Prof. Clemence Corminboeuf...
The Austrian-Slovenian HPC Meeting (ASHP21) focuses on recent developments and trends in terms of efficient and successful high-performance computing (HPC) applications. Several aspects of state-of-the-art topics in the field are presented and discussed. The meeting will take place online from May 31 to June 2,...
We have just published a new paper about “First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal and cubic crystallography phase of HfO2“, by MD Nur K. Alam, S. Clima, BJ O’Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt from our...