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    About MAX

    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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    SOFTWARE

    The software developed by MAX is made available to the whole community in open-source form. In this section you can find our main software output and how to obtain it.
     

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    EXASCALE

    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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    DATA

    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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    SERVICES

    MAX develops and offers services and technical support dedicated to the general public and the expert users from both industry and academia.

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    MAX offers integrated training and education in the field of HPC developments and in the computational materials science domain, including workshops and schools, contributions to University courses and training through research in the CoE labs.

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    SCIENCE & MAX

    MAX codes enable about 3500 publications throughout the globe every year. A selection of the scientific papers produced by the community using the MAX flagship codes can be found in this area. “Highlights” contains the publications produced by MAX consortium members to develop and validate MAX codes towards the exascale (red frame) and a subset of the scientific works produced by the materials science community (gray frame). “Lists of publications” collects selected papers produced by the scientific community at large and using MAX flagship codes.

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      • Open Online courses and videolectures
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March 22, 2023

First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate

P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite


March 22, 2023

From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses

A. Fiorentino and S. Baroni


March 22, 2023

Intrinsic Dimension Estimation for Discrete Metrics

I. Macocco, A. Glielmo, J. Grilli, and A. Laio


March 14, 2023

YAMBO SCHOOL: Ab initio many-body perturbation theory

Overview The aim of this school is to equip students with the essential knowledge, practical skills...


March 14, 2023

Euro HPC Summit 2023

The EuroHPC Summit 2023 will take place on 20-23 March 2023 in Gothenburg in Sweden. Further...


February 28, 2023

NANO COLLOQUIA 2023 - Exciton-phonon coupling: Theory and modelling from first principles

Thursday March 2, 2023 - 3pm ONSITE: S3 Seminar Room, third floor, Physics Department ONLINE: https...


February 28, 2023

Quantum Espresso Targeting Accelerators

Quantum Espresso Targeting Accelerators Training SISSA - Trieste (Italy) 27-28 Feb 2023 This...


February 24, 2023

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access

Y. G. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and. A. M. Popov


February 24, 2023

Quasiparticle Self-Consistent GW Study of Simple Metals

C. Friedrich, S. Blügel, and D. Nabok


February 24, 2023

First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2

H.-Y. Chen, D. Sangalli, and M. B ernardi


February 24, 2023

Electrical control of spin-polarized topological currents in monolayer WTe2

J. H. Garcia, J. You, M. García-Mota, P. Koval, P. Ordejón, R. Cuadrado, M. J. Verstraete, Z...


February 24, 2023

Stochastic perturbation theory: A prequel to the reptation quantum Monte Carlo method

S. Baroni


February 24, 2023

Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111)

M. Safari, E. Vesselli, S. De Gironcoli, and S. Baroni


February 23, 2023

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

L. Gigli, M. Veit, M. Kotiuga, G. Pizzi, N. Marzari, and M. Ceriotti


February 23, 2023

DADApy: Distance-based analysis of data-manifolds in Python

A. Glielmo, I. Macocco, D. Doimo, M. Carli, C. Zeni, R. Wild, M. d’Errico, A. Rodriguez, A. Laio


February 23, 2023

Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics, and Residual Defects

G. Y. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and A. M. Popov


February 21, 2023

Towards a new era of materials science: MaX develops advanced simulation software for powerful supercomputers

In January 2023 the European High Performance Computing Joint Undertaking ( EuroHPC JU ) launched...


February 17, 2023

OSSCAR, an open platform for collaborative development of computational tools for education in science

D. Du, T. J. Baird, S. Bonella, and G. Pizzi


February 17, 2023

UNIMORE: Università degli studi di Modena e Reggio Emilia

UNIMORE has a longstanding tradition (it was founded in 1175) and is considered one of the best universities in Italy for teaching and research.


February 17, 2023

CSIC: Spanish National Research Council

The Spanish National Research Council is the main agent responsible for implementing the Spanish System for Science, Technology and Innovation.


February 16, 2023

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov


February 16, 2023

Simulation of Tribological Properties of a Graphene Bilayer with Twisted Layers

Minkin, A.S., Lebedeva, I.V., Popov, A.M., Knizhnik, A.A.


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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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