MAterials design at the eXascale

Project Information

MaX

Grant agreement ID: 101093374

DOI

10.3030/101093374

EC signature date 9 December 2022

Start date 1 January 2023

End date 31 December 2026

Funded under

• Digital, Industry and Space

Total cost

€ 8 496 392,50

EU contribution

€ 4 248 196,00

Coordinated by

CONSIGLIO NAZIONALE DELLE RICERCHE
Italy

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Documents, reports (10)

Update of collaboration plan (month 12)

Update on the available applications and different version deployed via the common platform as annex of the management report.

Interim report on performance analysis of MAX software

The report focuses the evaluation of the scalability and the performance analysis of MAX codes and workflows, including a description of the status of deployment onEuroHPC machines (T3.1, T3.4).

Report on the setup of the MAX CoE

Report describing the setup of the CoE infrastructure, including governing bodies, KPIs, and internal services (T7.1).

Advanced Technologies Monitor

Report giving an overview of interesting technologies that are coming up in the time-frame of MAX, which could be of benefit for the project’s applications, and describing the strategies to get access to these technologies (T4.2).

Data Management Plan

Data Management Plan (DMP) for the MAX CoE (T7.1).

MAX communication, exploitation, and dissemination Plan

Reference document to guide the dissemination, communication and exploitation of the MAX project objectives, results and assets T6.1–5.

Training and Education Programme

Structured plan of the MAX training offer addressed to new generation of developers and users. Development of a specific section of the CoE portal containing the available training materials. T5.1 - 5.3

First report on software architecture and implementation planning

Identifies and plans the refactoring actions on each code for the implementation of the lighthouse applications. Provides details and timelines for tasks T1.1, T1.2 and T1.4.

Exascale workflow design

Report on the design, architecture, implementation and development plan for exascale workflows, according to T2.1.

Collaboration plan with definition of common objectives and activities including milestones

The report covers MAX activities implemented in collaboration with complimentary projects and the respective CSA Castiel 2 (GA 101102047) (T7.1–T7.4).

Other (1)

First release of MAX software: report on performed and planned refactoring

First release of the lighthouse codes. The report will illustrate the general status of the codes; with focus on T1.1 achievements in enabling the execution of standard HPC scientific cases, and T1.2 progress in enabling massive parallel runs.

Publications

Peer reviewed articles (43)

Distinguishing different stackings in layered materials via luminescence spectroscopy

Author(s): Zanfrognini, Matteo; Plaud, Alexandre; Stenger, Ingrid; Fossard, Frédéric; Sponza, Lorenzo; Schué, Léonard; Paleari, Fulvio; Molinari, Elisa; Varsano, Daniele; Wirtz, Ludger; Ducastelle, François; Loiseau, Annick; Barjon, Julien
Published in: Phys. Rev. Lett., Issue 131, 2023, ISSN 1079-7114
Publisher: Amerocan Physical Society
DOI: 10.1103/PHYSREVLETT.131.206902

Co-designing ab initio electronic structure methods on a RISC-V vector architecture

Author(s): Grima Torres, Rogeli; Vizcaíno, Pablo; Mantovani, Filippo; Gutiérrez Moreno, José Julio
Published in: Open Research Europe, 2024, ISSN 2732-5121
Publisher: European Commission
DOI: 10.12688/OPENRESEUROPE.18321.1

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

Author(s): E. Drigo and S. Baroni
Published in: J. Chem. Theory Comput., Issue 19, 23, 8855–8860, 2023, ISSN 2210-271X
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00760

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Author(s): Enrico Drigo, Stefano Baroni, Paolo Pegolo
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00124

Thermal transport of glasses via machine learning driven simulations

Author(s): Paolo Pegolo, Federico Grasselli
Published in: Frontiers in Materials, Issue 11, 2024, ISSN 2296-8016
Publisher: Frontiers Media SA
DOI: 10.3389/FMATS.2024.1369034

Unearthing the foundational role of anharmonicity in heat transport in glasses

Author(s): Alfredo Fiorentino; Enrico Drigo; Stefano Baroni; Paolo Pegolo
Published in: Physical Review B, 2024, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.48550/ARXIV.2307.09370

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Author(s): P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni
Published in: Phys. Rev. B, Issue 107, 214452, 2023, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/PHYSREVB.107.214452

"Excitons in layered <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:msub><mml:mi>BiI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>: Effects of dimensionality and crystal anisotropy"

Author(s): Jorge Cervantes-Villanueva, Fulvio Paleari, Alberto García-Cristóbal, Davide Sangalli, Alejandro Molina-Sánchez
Published in: Physical Review B, Issue 109, 2024, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.155133

First-principles Hubbard parameters with automated and reproducible workflows

Author(s): Lorenzo Bastonero, Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov, Nicola Marzari
Published in: npj Computational Materials, Issue 11, 2025, ISSN 2057-3960
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/S41524-025-01685-4

High-pressure and high-temperature thermoelasticity of tantalum: An <i>ab initio</i> study

Author(s): X. Gong, A. Dal Corso
Published in: The Journal of Chemical Physics, Issue 162, 2025, ISSN 0021-9606
Publisher: AIP Publishing
DOI: 10.1063/5.0258989

Pressure and temperature dependent ab-initio quasi-harmonic thermoelastic properties of tungsten

Author(s): Xuejun Gong, Andrea Dal Corso
Published in: Journal of Physics: Condensed Matter, Issue 36, 2024, ISSN 0953-8984
Publisher: IOP Publishing
DOI: 10.1088/1361-648X/AD3AC3

<i>Ab initio</i> quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure

Author(s): X. Gong; A. Dal Corso
Published in: The Journal of Chemical Physics, 2024, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.48550/ARXIV.2406.16634

Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations

Author(s): Malosso, Cesare; Manko, Natalia; Izzo, Maria Grazia; Baroni, Stefano; Hassanali, Ali
Published in: Proceedings of the National Academy of Sciences, 2024, ISSN 1091-6490
Publisher: PNAS
DOI: 10.48550/ARXIV.2404.08338

Glassy dynamics in a glass-forming liquid: A first-principles study of toluene

Author(s): Florian Pabst, Stefano Baroni
Published in: Physical Review E, Issue 111, 2025, ISSN 2470-0045
Publisher: American Physical Society (APS)
DOI: 10.1103/PHYSREVE.111.L023401

Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel

Author(s): Qiushi Deng; José María Castillo-Robles; Ernane de Freitas Martins; Pablo Ordejón; Jan-Niclas Gorges; Philipp Eiden; Xiao-Bo Chen; Patrick Keil; Ivan Cole
Published in: Molecular Systems Design &amp; Engineering, 2024, ISSN 2058-9689
Publisher: the Royal Society of Chemistry
DOI: 10.1039/D3ME00153A

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

Author(s): Ruffino, Fabrizio Ferrari; Bellentani, Laura; Rossi, Giacomo; Affinito, Fabio; Baroni, Stefano; Baseggio, Oscar; Delugas, Pietro; Giannozzi, Paolo; Kurzak, Jakub; Luo, Ye; O'Reilly, Ossian; Orlandini, Sergio; Carnimeo, Ivan
Published in: Procedia Computer Science, 2024, ISSN 1877-0509
Publisher: Elsevier
DOI: 10.1016/J.PROCS.2024.07.008

Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code

Author(s): R. Reho; N. Wittemeier; A. H. Kole; P. Ordejón; Z. Zanolli
Published in: Physical Review B, 2024, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.48550/ARXIV.2406.02022

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

Author(s): A. Fiorentino, P. Pegolo, and S. Baroni
Published in: npj Computational Materials, Issue 9, 157, 2023, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.48550/arXiv.2303.07010

Graph2Mat: universal graph to matrix conversion for electron density prediction

Author(s): Pol Febrer, Peter Bjørn Jørgensen, Miguel Pruneda, Alberto García, Pablo Ordejón, Arghya Bhowmik
Published in: Machine Learning: Science and Technology, Issue 6, 2025, ISSN 2632-2153
Publisher: IOP Publishing
DOI: 10.1088/2632-2153/ADC871

First-principles study of the gap in the spin excitation spectrum of the CrI3 honeycomb ferromagnet

Author(s): T. Gorni, O. Baseggio, P. Delugas, I. Timrov, and S. Baroni
Published in: Phys. Rev. B, Issue 107, 2023, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PHYSREVB.107.L220410

Understanding the Irreversible Lithium Loss in Silicon Anodes Using Multi-edge X-ray Scattering Analysis

Author(s): Michael A. Hernandez Bertran, Diana Zapata Dominguez, Christopher L. Berhaut, Samuel Tardif, Alessandro Longo, Christoph J. Sahle, Chiara Cavallari, Emmanuelle de Clermont Gallerande, Ivan Marri, Nathalie Herlin-Boime, Elisa Molinari, Stéphanie Pouget, Deborah Prezzi, Sandrine Lyonnard
Published in: Chemistry of Materials, Issue 37, 2025, ISSN 0897-4756
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.CHEMMATER.4C03366

Artificial intelligence for advanced functional materials: exploring current and future directions

Author(s): Cristiano Malica, Kostya S Novoselov, Amanda S Barnard, Sergei V Kalinin, Steven R Spurgeon, Karsten Reuter, Maite Alducin, Volker L Deringer, Gábor Csányi, Nicola Marzari, Shirong Huang, Gianaurelio Cuniberti, Qiushi Deng, Pablo Ordejón, Ivan Cole, Kamal Choudhary, Kedar Hippalgaonkar, Ruiming Zhu, O Anatole von Lilienfeld, Mohamed Hibat-Allah, Juan Carrasquilla, Giulia Cisotto, Alberto Zancanaro, Wolfgang Wenzel, Andrea C Ferrari, Andrey Ustyuzhanin, Stephan Roche
Published in: Journal of Physics: Materials, Issue 8, 2025, ISSN 2515-7639
Publisher: IOP Publishing
DOI: 10.1088/2515-7639/ADC29D

Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential

Author(s): A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano
Published in: npj Computational Materials, Issue 9, 44, 2023, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.48550/arXiv.2205.11946

Transport coefficients from equilibrium molecular dynamics

Author(s): Paolo Pegolo; Enrico Drigo; Federico Grasselli; Stefano Baroni
Published in: The Journal of Chemical Physics, 2025, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.1063/5.0249677

Self-interaction and transport of solvated electrons in molten salts

Author(s): P. Pegolo, S. Baroni, and F. Grasselli
Published in: Journal of Chemical Physics, Issue 159, 094116, 2023, ISSN 0021-9606
Publisher: American Institute of Physics Inc.
DOI: 10.1063/5.0169474

Dielectric response and excitations of hydrogenated free-standing graphene

Author(s): M. G. Betti a, D. Marchiani, A. Tonelli, M. Sbroscia, E. Blundo, M. De Luca, A. Polimeni, R. Frisenda, C. Mariani, S. Jeong, Y. Ito, N. Cavani, R. Biagi, P. N.O. Gillespie, M. A. Hernandez Bertran, M. Bonacci, E. Molinari, V. De Renzi, and D. Prezzi
Published in: Carbon Trends, Issue 12, 100274, 2023, ISSN 2667-0569
Publisher: Elsevier Ltd
DOI: 10.1016/j.cartre.2023.100274

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Author(s): M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi
Published in: npj Comput Mater, Issue 9, 74, 2023, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.48550/arXiv.2301.06407

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems

Author(s): Xuejun Gong, Andrea Dal Corso
Published in: Computer Physics Communications, Issue 308, 2025, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/J.CPC.2024.109439

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals

Author(s): Tommaso Chiarotti; Andrea Ferretti; Nicola Marzari
Published in: Physical Review Research, 2024, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.48550/ARXIV.2302.12193

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Author(s): E. B. Linscott, N. Colonna, R. De Genanro, N. L. Nguyen, G. Borghi, and A. Ferretti
Published in: J. of Chem. Theory and Computation, Issue 19, 20, 7097–7111, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/ACS.JCTC.3C00652

Heat conductivity from energy-density fluctuations

Author(s): E. Drigo, M. G. Izzo, and S. Baroni
Published in: J. Chem. Phys., Issue 159, 2023, ISSN 1089-7690
Publisher: AIP
DOI: 10.1063/5.0168732

Detection of a Coherent Excitonic State in the Layered Semiconductor BiI₃

Author(s): Valentina Gosetti, Jorge Cervantes-Villanueva, Davide Sangalli, Alejandro Molina-Sánchez, Vadim F. Agekyan, Claudio Giannetti, Luigi Sangaletti, Selene Mor, Stefania Pagliara
Published in: ACS Photonics, Issue 11, 2024, ISSN 2330-4022
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACSPHOTONICS.4C00520

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

Author(s): P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
Published in: Phys. Rev. Materials, Issue 7, 024006, 2023, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/PHYSREVMATERIALS.7.024006

Effects of colored disorder on the heat conductivity of SiGe alloys from first principles

Author(s): Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio
Published in: Physical Review B, Issue 111, 2025, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.111.134205

"Efficient <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML""><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> calculations via interpolation of the screened interaction in momentum and frequency space: The case of graphene"

Author(s): Alberto Guandalini, Dario A. Leon, Pino D'Amico, Claudia Cardoso, Andrea Ferretti, Massimo Rontani, Daniele Varsano
Published in: Physical Review B, Issue 109, 2024, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.075120

Quenching of low-energy optical absorption in bilayer C3 N polytypes

Author(s): M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano
Published in: Phys. Rev. Materials, Issue 7, 064006, 2023, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.48550/arXiv.2302.09261

Strong magnetic proximity effect in Van der Waals heterostructures driven by direct hybridization

Author(s): Cardoso, C.; Costa, A. T.; MacDonald, A. H.; Fernández-Rossier, J.
Published in: Phys. Rev. B, Issue 108, 184423, 2023, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/PHYSREVB.108.184423

Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene

Author(s): Alberto Guandalini; Ryosuke Senga; Yung-Chang Lin; Kazu Suenaga; Andrea Ferretti; Daniele Varsano; Andrea Recchia; Paolo Barone; Francesco Mauri; Thomas Pichler; Christian Kramberger
Published in: Nano Lett., Issue 23, 24, 11835–11841, 2023, ISSN 1530-6992
Publisher: ACS
DOI: 10.1021/acs.nanolett.3c03863

Efficient full frequency GW for metals using a multipole approach for the dielectric screening

Author(s): Leon, Dario A.; Ferretti, Andrea; Varsano, Daniele; Molinari, Elisa; Cardoso, Claudia
Published in: Physical Review B, Issue 107, 155130, 2023, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/PhysRevB.107.155130

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Author(s): Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R Hammond, Benjamin Hourahine, Anubhav Jain, Yosuke Kanai, Paul R C Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Satoshi Maeda, Nancy Makri, Jonathan Moussa, Takahito Nakajima, Jessica A Nash, Micael J T Oliveira, Pansy D Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, H Bernhard Schlegel, Nicola Seriani, Lyudmila V Slipchenko, Alexander Thom, Edward F Valeev, Benoit Van Troeye, Lucas Visscher, Vojtěch Vlček, Hans-Joachim Werner, David B Williams-Young, Theresa L. Windus
Published in: Electronic Structure, Issue 6, 2024, ISSN 2516-1075
Publisher: IOP Publishing
DOI: 10.1088/2516-1075/AD48EC

Quantum ESPRESSO: One Further Step toward the Exascale

Author(s): I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. D. Delugas, F. Ferrari Ruffino, S. Orlandini, F. Spiga, and P. Giannozzi
Published in: J. Chem. Theory Comput., Issue 19, 20, 6992–7006, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00249

Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe2

Author(s): C. J. Sayers, A. Genco, C. Trovatello, S. Dal Conte, V. O. Khaustov, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sanchez, C. Coletti, C. Gadermaier, and G. Cerullo
Published in: Nano Lett., Issue 23, 20, 9235–9242, 2023, ISSN 1530-6992
Publisher: ACS
DOI: 10.1021/ACS.NANOLETT.3C01936

Excitonic response in transition metal dichalcogenide heterostructures from first principles: Impact of stacking, twisting, and interlayer distance

Author(s): R. Reho, A. R. Botello-Méndez, D. Sangalli, M. J. Verstraete, Zeila Zanolli
Published in: Physical Review B, Issue 110, 2024, ISSN 2469-9950
Publisher: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.110.035118

Conference proceedings (1)

<scp>MaX</scp> - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results

Author(s): Lubomir Riha, Ada Böhm, Ondrej Vysocky, Filip Vaverka, Elisabetta Boella, Daniele Gregori, Mattia Paladino, Pietro Delugas, Oscar Baseggio, Stefano Baroni, Francesco Andreucci, Kaveh Haghighi Mood, Andreas Herten, Gregor Michalicek, Daniel Wortmann, Stefan Blügel, Pablo Ordejon, Federico N. Pedron, Jose Julio Gutierrez Moreno, Rogeli Grima Torres, Fabio Affinito, Mariella Ippolito, Paolo Giannozzi, Luigi Genovese, Fabrizio Ferrari Ruffino, Ivan Carnimeo, Marc Sergent, Erwan Raffin, Ivan Girotto, Alberto Garcia, Jan Jona Javoršek, Barbara Krašovec, Alja Prah, Sebastien Strban, Augustin Degomme, Cristiano Malica, Lorenzo Bastonero, Nicola Marzari, Nicola Spallanzani, Daniele Varsano, Andrea Ferretti, Elisa Molinari
Published in: Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions, 2025
Publisher: ACM
DOI: 10.1145/3706594.3727577