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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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    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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March 3, 2020

Advanced school on Quantum Transport using SIESTA - POSTPONED

The Advanced school on Quantum Transport using SIESTA code, initially scheduled in San Sebastian 23rd/27th March, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Advanced school on Quantum Transport using SIESTA Where: DIPC (San Sebastian, ES) Who (in-charge): Zeila Zanolli (ICN2) What: School When: 23 - 27 March 2020 More info and application


March 2, 2020

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari


March 2, 2020

A monolayer transition-metal dichalcogenide as a topological excitonic insulator

Monolayer transition-metal dichalcogenides in the T′ phase could enable the realization of the...


March 1, 2020

Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping

C. Yu, Y. Li, M. Willans, Y. Zhao, K.R. Adair, F.P. Zhao, W.H. Li, S.X. Deng, J.W. Liang, M.N...


February 26, 2020

Job opportunities @CINECA

CINECA is looking for 3 researchers to be involved in the SC High Performance Computing for...


February 26, 2020

Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning

F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni


February 26, 2020

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

H. Jia, B. Zimmermann, G. Michalicek, G. Bihlmayer, and S. Blügel


February 26, 2020

Yambo: a general purpose tool for theoretical spectroscopy

D. Varsano, LinkedIn 2017


February 26, 2020

Probing the Magnetism of Topological End States in 5-Armchair Graphene Nanoribbons

J. Lawrence, P. Brandimarte, A. Berdonces-Layunta, M.S.G. Mohammed, A. Grewal, C.C. Leon, D...


February 25, 2020

Designing Materials with High-Performance Computing

G. Chiarotti, LinkedIn Pulse 2016


February 25, 2020

A Critical Review of Machine Learning of Energy Materials

C. Chen, Y.X. Zuo, W.K. Ye, X.G. Li, Z. Deng, and S.P. Ong


February 20, 2020

Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration

Alkanol dehydration on Lewis acid–base pairs of transition metal oxide catalysts is a reaction of...


February 20, 2020

Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe-Organic van der Waals Heterostructures

S.W. Li, C.M. Zhong, A. Henning, V.K. Sangwan, Q.F. Zhou, X.L. Liu, M.S. Rahn, S.A. Wells, H.Y...


February 20, 2020

Stabilizing Surface Passivation Enables Stable Operation of Colloidal Quantum Dot Photovoltaic Devices at Maximum Power Point in an Air Ambient

J. Choi, M.J. Choi, J. Kim, F. Dinic, P. Todorovic, B. Sun, M.Y. Wei, S.W. Baek, S. Hoogland, F.P.G...


February 20, 2020

Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration

F. Lin, Y. Chen, L. Zhang, D.H. Mei, L. Kovarik, B. Sudduth, H.M. Wang, F. Gao, and Y. Wang


February 18, 2020

Integration of ESL modules into electronic-structure codes

Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne, Switzerland Who: Stefano De Gironcoli, Alberto garcia, Emilio Artacho What: Workshop When: 17-28 February 2020 More info, speakers and program are available here


February 17, 2020

Integration of ESL modules into electronic-structure codes

Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne,...


February 17, 2020

Hackathon: AiiDA plugins and workflows

Event: Hackathon: AiiDA plugins and workflows Where: CINECA (Bologna, IT) Who (in-charge): ICN2,...


February 12, 2020

Room Temperature Commensurate Charge Density Wave on Epitaxially Grown Bilayer 2H-Tantalum Sulfide on Hexagonal Boron Nitride

W. Fu, J.S. Qiao, X.X. Zhao, Y. Chen, D.Y. Fu, W. Yu, K. Leng, P. Song, Z. Chen, T. Yu, S.J...


February 11, 2020

Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary

Graphene nanoribbons (GNRs) have attracted much interest due to their largely modifiable electronic...


February 10, 2020

Metal-Organic Frameworks for the Adsorptive Removal of Gaseous Aliphatic Ketones

K. Vikrant, K.H. Kim, S. Kumar, and D.W. Boukhvalov


February 7, 2020

Polarization Screening Mechanisms at La0.7Sr0.3MnO3-PbTiO3 Interfaces

J.J.P. Peters, N.C. Bristowe, D. Rusu, G. Apachitei, R. Beanland, M. Alexe, and A.M. Sanchez


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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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