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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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    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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    TRAINING

    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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May 11, 2021

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

E. S. Penev, N. Marzari, and B. I. Yakobson


May 11, 2021

Special Guest Lectures @MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO

Don't miss the 5 special guest lectures of the MaX School on Advanced Materials and Molecular...


May 7, 2021

Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling

D. Novko, F. Caruso, C. Draxl, and E. Cappelluti


May 7, 2021

Inelastic Electron Tunneling in 2H-TaxNb1-xSe2 Evidenced by Scanning Tunneling Spectroscopy

X. Y. Hou, F. Zhang, X. H. Tu, Y. D. Gu, M. D. Zhang, J. Gong, Y. B. Tu, B. T. Wang, W. G. Lv, H. M...


May 7, 2021

Superconductivity in Compression-Shear Deformed Diamond

C. Liu, X. Q. Song, Q. Li, Y. M. Ma, and C. F. Chen


May 7, 2021

Ultrafast Electron Correlations and Memory Effects at Work: Femtosecond Demagnetization in Ni

S. R. Acharya, V. Turkowski, G. P. Zhang, and T. S. Rahman


May 7, 2021

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


May 7, 2021

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals

F. H. da Jornada, L. D. Xian, A. Rubio, and S. G. Louie


May 7, 2021

Efficient strain modulation of 2D materials via polymer encapsulation

Z: W. Li, Y. W. Lv, L. W. Ren, J. Li, L. A. Kong, Y. J. Zeng, Q. Y. Tao, R. X. Wu, H. F. Ma, B...


May 7, 2021

Heterobilayers of 2D materials as a platform for excitonic superfluidity

S. Gupta, A. Kutana, and B. I. Yakobson


May 7, 2021

Collective dipole effects in ionic transport under electric fields

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, A. Hemeryck, P. Blaise, B...


May 7, 2021

Exciton-driven change of phonon modes causes strong temperature dependent bandgap shift in nanoclusters

F. Muckel, S. Lorenz, J. Yang, T. A. Nugraha, E. Scalise, T. Hyeon, S. Wippermann, and G. Bacher


May 7, 2021

A HfC nanowire point electron source with oxycarbide surface of lower work function for high-brightness and stable field-emission

S. Tang, J. Tang, JT. W. Chiu, W. Hayami, J. Uzuhashi, T. Ohkubo, F. Uesugi, M. Takeguchi, M...


May 7, 2021

Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2

J. Q. S. Zhou, L. Monacelli, R. Bianco, I. Errea, F. Mauri, and M. Calandra


May 7, 2021

Superconductivity in predicted two dimensional XB6 (X = Ga, In)

L. Yan, T. Bo, P. F. Liu, L. J. Zhou, J. R. Zhang, M. H. Tang, Y. G. Xiao, and B. T. Wang


May 7, 2021

Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N: first principles calculations

L. B. Shi, M. Yang, S. Cao, Q. You, Y. Q. Zhang, M. Qi, K. C. Zhang, and P. Qian


May 7, 2021

The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach

E. Scalise, L. Barbisan, A. Sarikov, F. Montalenti,L. Miglio, and A. Marzegalli


May 7, 2021

Magneto-optical response of chromium trihalide monolayers: chemical trends

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


May 7, 2021

Insights into the fabrication and structure of plutonium pyrochlores

S. Finkeldei, M. C. Stennett, P. M. Kowalski, Y. Ji, E. de Visser-Tynova, N. C. Hyatt, D. Bosbach,...


May 7, 2021

Is Cs2TiBr6 a promising Pb-free perovskite for solar energy applications?

J. Euvrard, X. M. Wang, T. Y. Li, Y. F. Yan, and D. B. Mitzi


May 7, 2021

Multidimensional Na4VMn0.9Cu0.1(PO4)(3)/C cotton-candy cathode materials for high energy Na-ion batteries

V. Soundharrajan, M. H. Alfaruqi, S. Lee, B. Sambandam, S. Kim, S. Kim, V. Mathew, D. T. Pham, J. Y...


May 7, 2021

Addressing the OER/HER imbalance by a redox transition-induced two-way electron injection in a bifunctional n-p-n electrode for excellent water splitting

H. Anwer and J. W. Park


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© Copyright 2019 – MaX - Materials design at the Exascale has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 824143. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.