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...
The online Flagship School "First-principles simulations of materials with SIESTA" will take place from June 28 to July 2, 2021. The school is aimed at students and researchers from different disciplines who already use, or plan to use, first-principles techniques to simulate properties of matter...
This year's edition of the AiiDA tutorial will take place from the 5th to the 9th July 2021 in a virtual format There is also a poster session to which participants are encouraged to present their work. The goal of this 5 day-tutorial is to help students and researchers...
A position for a data architect/software scientist is available at the École Polytechnique Fédérale de Lausanne (Lausanne, Switzerland) in the group of our intersecter Prof. Nicola Marzari. The position is supported by the new H2020 project BIG-MAP (Battery Interface Genome – Materials Accelerated Platform, part...