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  • About MaX

    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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    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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      • Quantum Espresso Targeting Accelerators
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  • About MaX
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    • MaX 2018-2021
  • Software
    • Codes
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  • Exascale
    • Deployments
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  • Data
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    • MaX Container technology for HPC system
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    • Turn-key materials solutions
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Science & MaX

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Quantum ESPRESSO
Siesta
Yambo
CP2K
BigDFT
AiiDA

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani

Nano Lett. 2022, 22, 7, 2971–2977 DOI: https://doi.org/10.1021/acs.nanolett.2c00162
  • Yambo
  • AiiDA

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H. Redlin, M. Heber, D. Vasilyev, J. Demsar, G. Schönhense, M.o Gatti, A. Marini, W.Wurth,  and F.Sirotti

Nature Communications 12, 5088 DOI: https://www.nature.com/articles/s41467-021-25347-3
  • Quantum ESPRESSO
  • Yambo

Strain-Induced Ultrahigh Electron Mobility and Thermoelectric Figure of Merit in Monolayer alpha-Te

J.L. Ma, F.C. Meng, J. He, Y. Jia, and W. Li

ACS APPLIED MATERIALS & INTERFACES 12, 39, 43901–43910 (2020) DOI: 10.1021/acsami.0c10236
  • Yambo

Exciton-Phonon Interaction and Relaxation Times from First Principles

H.Y. Chen, D. Sangalli, and M. Bernardi

PHYSICAL REVIEW LETTERS 125, 107401 (2020) DOI: 10.1103/PhysRevLett.125.107401
  • Yambo

Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials

S. Reichardt, and L. Wirtz

SCIENCE ADVANCES 371, 6531 (2020) DOI: 10.1126/sciadv.abb5915
  • Yambo

Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity

C.Y. Zhou, Z. Sanders-Bellis, T.J. Smart, W.R. Zhang, L.H. Zhang, Y. Ping, and M.Z. Liu

CHEMISTRY OF MATERIALS 32, 15, 6401–6409 (2020) DOI: 10.1021/acs.chemmater.0c01481
  • Yambo

Electrochemical Oxidation of Metal-Catechol Complexes as a New Synthesis Route to the High-Quality Ternary Photoelectrodes: A Case Study of Fe2TiO5 Photoanodes

D. Lee, V.U. Baltazar, T.J. Smart, Y. Ping, and K.S. Choi

ACS APPLIED MATERIALS & INTERFACES 12, 26, 29275–29284 (2020) https://doi.org/10.1021/acsami.0c05359
  • Yambo

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

M. Puppin, S. Polishchuk, N. Colonna, A. Crepaldi, D.N. Dirin, O. Nazarenko, R. De Gennaro, G. Gatti, S. Roth, T. Barillot, L. Poletto, R.P. Xian, L. Rettig, M. Wolf, R. Ernstorfer, M.V. Kovalenko, N. Marzari, M. Grioni, and M. Chergui

PHYSICAL REVIEW LETTERS 124, 206402 (2020) DOI: 10.1103/PhysRevLett.124.206402
  • Yambo

Magneto-optical response of chromium trihalide monolayers: chemical trends

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

JOURNAL OF MATERIALS CHEMISTRY C 26 (2020) DOI: 10.1039/D0TC01322F
  • Yambo

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

ADVANCED FUNCTIONAL MATERIALS 30, 19 (2020) DOI: 10.1002/adfm.202000533
  • Yambo

Spin-Triplet Excitonic Insulator: The Case of Semihydrogenated Graphene

Z.Y. Jiang, W.K. Lou, Y. Liu, Y.C. Li, H.F. Song, K. Chang, W.H. Duan, and S.B. Zhang

PHYSICAL REVIEW LETTERS 124, 166401 (2020) DOI: 10.1103/PhysRevLett.124.166401
  • Yambo

Infrared dielectric metamaterials from high refractive index chalcogenides

H.N.S. Krishnamoorthy, G. Adamo, J. Yin, V. Savinov, N.I. Zheludev, and C. Soci

NATURE COMMUNICATIONS 11, 1692 (2020) DOI: 10.1038/s41467-020-15444-0
  • Yambo

Direct evidence of spatial stability of Bose-Einstein condensate of magnons

I.V. Borisenko, B. Divinskiy, V.E. Demidov, G. Li, T. Nattermann, V.L. Pokrovsky, and S.O. Demokritov

NATURE COMMUNICATIONS 11, 1691 (2020) DOI: 10.1038/s41467-020-15468-6
  • Yambo

Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell

A. Radmilovic, T.J. Smart, Y. Ping, and K.S. Choi

CHEMISTRY OF MATERIALS 32, 7, 3262–3270 (2020) DOI: 10.1021/acs.chemmater.0c00545
  • Yambo

Strongly Coupled Coherent Phonons in Single-Layer MoS2

C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L. Ganzer, M. Maiuri, J.J. Wang, D. Dumcenco, A. Kis, L. Wirtz, A. Marini, G. Soavi, and A.C. Ferrari

ACS NANO 14, 5, 5700–5710 (2020) DOI: 10.1021/acsnano.0c00309
  • Yambo

Ultrafast charge ordering by self-amplified exciton-phonon dynamics in TiSe2

C. Lian, S.J. Zhang, S.Q. Hu, M.X. Guan, and S. Meng

NATURE COMMUNICATIONS 11, 43 (2020) DOI: 10.1038/s41467-019-13672-7
  • Yambo
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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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