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    MAX (MAterials design at the eXascale) is a European Centre of Excellence which enables materials modelling, simulations, discovery and design at the frontiers of the current and future High Performance Computing (HPC), High Throughput Computing (HTC) and data analytics technologies.

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    MAX addresses the challenges of porting, scaling, and optimising material science application codes for the peta- and exascale platforms in order to deliver best code performance and improve users productivity on the upcoming architectures.

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    MAX is committed in supporting data stewardship by adhering to the FAIR-sharing principles. High-quality data is provided both in the format of curated scientific results and raw data, focusing on the tracking of provenance to ensure the full reproducibility of results.

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May 18, 2020

High-Fidelity Transfer of Chemical Vapor Deposition Grown 2D Transition Metal Dichalcogenides via Substrate Decoupling and Polymer/Small Molecule Composite

Current polymeric transfer methods of 2D materials often bring about the presence of wrinkles,...


May 18, 2020

High-Fidelity Transfer of Chemical Vapor Deposition Grown 2D Transition Metal Dichalcogenides via Substrate Decoupling and Polymer/Small Molecule Composite

P.J. Wang, S.P. Song, A. Najafi, C. Huai, P.H. Zhang, Y.L. Hou, S.M. Huang, and H. Zeng


May 14, 2020

Follow up - MaX Webinar on Quantum ESPRESSO

The first Webinar of the M A X series on Flagship codes took place on the 13th of May, addressing the new HPC clusters based on accelerators that will soon enter the production phase, wherein M A X European Centre of Excellence is working to prepare Quantum ESPRESSO for the new and forthcoming architectures.


May 14, 2020

Magneto-optical response of chromium trihalide monolayers: chemical trends

Chromium trihalides (CrI 3 , CrBr 3 and CrCl 3 ) form a prominent family of isostructural...


May 14, 2020

Magneto-optical response of chromium trihalide monolayers: chemical trends

A. Molina-Sanchez, G. Catarina, D. Sangalli, and J. Fernandez-Rossier


May 11, 2020

Excitons and Electron-Hole Liquid State in 2D gamma-Phase Group-IV Monochalcogenides

N.N. Luo, W.H. Duan, B.I. Yakobson, and X.L. Zou


May 8, 2020

Valeria Granata

Valeria graduated in Physics at the University of Naples, "Federico II". She moved to Geneva to...


May 8, 2020

Giovanni Pizzi

Project Leader at EPFL - Giovanni obtained the PhD title in February 2012 from Scuola Normale...


May 8, 2020

Aliaksandr Yakutovich

PostDoc Research Scientist , Laboratory of molecular simulation at EPFL Aliaksandr received his...


May 7, 2020

MaX WEBINAR on AiiDA

The second webinar series of the M A X flagship codes entitled "Managing, simplifying and disseminating High-Throughput computational materials science with AiiDA, AiiDA lab, and the Materials Cloud Archive" will take place on 27 May 2020. Register now and learn the most recent developments of AiiDA flagship code.


May 7, 2020

April 2020 Newsletter

Welcome to our MaX April 2020 Newsletter. Our warmest wishes for these challenging times!


May 7, 2020

Sebastiaan Huber

Sebastiaan Huber received his master's degree in chemistry and physics from the University of...


May 7, 2020

MaX Webinars

MaX is organizing a series of webinars presenting the most recent developments of the MaX flagship...


May 7, 2020

Managing, simplifying and disseminating High-Throughput computational materials science with AiiDA, AiiDA lab, and the Materials Cloud Archive

Thank you for joining the MAX webinar on "Managing, simplifying and disseminating High-Throughput...


May 4, 2020

First-principles simulations of materials with SIESTA - POSTPONED

NEWS: The school First-principles simulations of materials with SIESTA, initially scheduled in Prague from May 4 to May 8 2020, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: First-principles simulations of materials with SIESTA Where: Faculty of Electrical Engineering (Fakulta Elektrotechnická) in Technická 2, Prague (Czech Republic) Who (in-charge): Zeila Zanolii (ICN2) What: School When: 4-8 May 2020


May 1, 2020

Growth, charge and thermal transport of flowered graphene

We report on the structural and transport properties of the smallest dislocation loop in graphene,...


May 1, 2020

Growth, charge and thermal transport of flowered graphene

A. Cresti, J. Carrete, H. Okuno, T. Wang, G.K.H. Madsen, N. Mingo, and P. Pochet


April 29, 2020

MaX Newsletter - April 2020

Follow this link to read the MaX Newsletter, where we update you on some of our ongoing activities...


April 29, 2020

Reproducibility in G0W0 calculations for solids

T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O...


April 29, 2020

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

R. Cuadrado and M. Pruneda


April 29, 2020

Coexistence of Elastic Modulations in the Charge Density Wave State of 2H-NbSe2

B. Guster, C. Rubio Verdú, R. Robles, J. Zaldívar, P. Dreher, J. M. Alonso Pruneda, J. A. Silva...


April 27, 2020

Fabio Affinito

Fabio Affinito graduated in Physics at the University of Rome, “La Sapienza”, in 2003 and got a PhD...


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MaX - Materials design at the Exascale has received funding from the European High Performance Computing Joint Undertaking and Participating Countries in Project (Czechia, France, Germany, Italy, Slovenia and Spain) under grant agreement no. 101093374.

Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European High Performance Computing Joint Undertaking. Neither the European Union nor the granting authority can be held responsible for them.

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