MAterials design at the eXascale

Informations projet

MaX

N° de convention de subvention: 101093374

DOI

10.3030/101093374

Date de signature de la CE 9 Decembre 2022

Date de début 1 Janvier 2023

Date de fin 31 Decembre 2026

Financé au titre de

• Digital, Industry and Space

Coût total

€ 8 496 392,50

Contribution de l’UE

€ 4 248 196,00

Coordonné par

CONSIGLIO NAZIONALE DELLE RICERCHE
Italy

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

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

Auteurs: 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
Publié dans: Phys. Rev. Lett., Numéro 131, 2023, ISSN 1079-7114
Éditeur: Amerocan Physical Society
DOI: 10.1103/PHYSREVLETT.131.206902

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

Auteurs: Grima Torres, Rogeli; Vizcaíno, Pablo; Mantovani, Filippo; Gutiérrez Moreno, José Julio
Publié dans: Open Research Europe, 2024, ISSN 2732-5121
Éditeur: European Commission
DOI: 10.12688/OPENRESEUROPE.18321.1

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

Auteurs: E. Drigo and S. Baroni
Publié dans: J. Chem. Theory Comput., Numéro 19, 23, 8855–8860, 2023, ISSN 2210-271X
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.3c00760

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Auteurs: Enrico Drigo, Stefano Baroni, Paolo Pegolo
Publié dans: Journal of Chemical Theory and Computation, Numéro 20, 2024, ISSN 1549-9618
Éditeur: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00124

Thermal transport of glasses via machine learning driven simulations

Auteurs: Paolo Pegolo, Federico Grasselli
Publié dans: Frontiers in Materials, Numéro 11, 2024, ISSN 2296-8016
Éditeur: Frontiers Media SA
DOI: 10.3389/FMATS.2024.1369034

Unearthing the foundational role of anharmonicity in heat transport in glasses

Auteurs: Alfredo Fiorentino; Enrico Drigo; Stefano Baroni; Paolo Pegolo
Publié dans: Physical Review B, 2024, ISSN 2469-9969
Éditeur: 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

Auteurs: P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni
Publié dans: Phys. Rev. B, Numéro 107, 214452, 2023, ISSN 2469-9969
Éditeur: 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"

Auteurs: Jorge Cervantes-Villanueva, Fulvio Paleari, Alberto García-Cristóbal, Davide Sangalli, Alejandro Molina-Sánchez
Publié dans: Physical Review B, Numéro 109, 2024, ISSN 2469-9950
Éditeur: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.155133

First-principles Hubbard parameters with automated and reproducible workflows

Auteurs: Lorenzo Bastonero, Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov, Nicola Marzari
Publié dans: npj Computational Materials, Numéro 11, 2025, ISSN 2057-3960
Éditeur: 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

Auteurs: X. Gong, A. Dal Corso
Publié dans: The Journal of Chemical Physics, Numéro 162, 2025, ISSN 0021-9606
Éditeur: AIP Publishing
DOI: 10.1063/5.0258989

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

Auteurs: Xuejun Gong, Andrea Dal Corso
Publié dans: Journal of Physics: Condensed Matter, Numéro 36, 2024, ISSN 0953-8984
Éditeur: IOP Publishing
DOI: 10.1088/1361-648X/AD3AC3

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

Auteurs: X. Gong; A. Dal Corso
Publié dans: The Journal of Chemical Physics, 2024, ISSN 1089-7690
Éditeur: AIP Publishing
DOI: 10.48550/ARXIV.2406.16634

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

Auteurs: Malosso, Cesare; Manko, Natalia; Izzo, Maria Grazia; Baroni, Stefano; Hassanali, Ali
Publié dans: Proceedings of the National Academy of Sciences, 2024, ISSN 1091-6490
Éditeur: PNAS
DOI: 10.48550/ARXIV.2404.08338

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

Auteurs: Florian Pabst, Stefano Baroni
Publié dans: Physical Review E, Numéro 111, 2025, ISSN 2470-0045
Éditeur: American Physical Society (APS)
DOI: 10.1103/PHYSREVE.111.L023401

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

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

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

Auteurs: 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
Publié dans: Procedia Computer Science, 2024, ISSN 1877-0509
Éditeur: Elsevier
DOI: 10.1016/J.PROCS.2024.07.008

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

Auteurs: R. Reho; N. Wittemeier; A. H. Kole; P. Ordejón; Z. Zanolli
Publié dans: Physical Review B, 2024, ISSN 2469-9969
Éditeur: American Physical Society
DOI: 10.48550/ARXIV.2406.02022

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

Auteurs: A. Fiorentino, P. Pegolo, and S. Baroni
Publié dans: npj Computational Materials, Numéro 9, 157, 2023, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.48550/arXiv.2303.07010

Graph2Mat: universal graph to matrix conversion for electron density prediction

Auteurs: Pol Febrer, Peter Bjørn Jørgensen, Miguel Pruneda, Alberto García, Pablo Ordejón, Arghya Bhowmik
Publié dans: Machine Learning: Science and Technology, Numéro 6, 2025, ISSN 2632-2153
Éditeur: IOP Publishing
DOI: 10.1088/2632-2153/ADC871

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

Auteurs: T. Gorni, O. Baseggio, P. Delugas, I. Timrov, and S. Baroni
Publié dans: Phys. Rev. B, Numéro 107, 2023, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/PHYSREVB.107.L220410

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

Auteurs: 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
Publié dans: Chemistry of Materials, Numéro 37, 2025, ISSN 0897-4756
Éditeur: American Chemical Society (ACS)
DOI: 10.1021/ACS.CHEMMATER.4C03366

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

Auteurs: 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
Publié dans: Journal of Physics: Materials, Numéro 8, 2025, ISSN 2515-7639
Éditeur: IOP Publishing
DOI: 10.1088/2515-7639/ADC29D

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

Auteurs: A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano
Publié dans: npj Computational Materials, Numéro 9, 44, 2023, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.48550/arXiv.2205.11946

Transport coefficients from equilibrium molecular dynamics

Auteurs: Paolo Pegolo; Enrico Drigo; Federico Grasselli; Stefano Baroni
Publié dans: The Journal of Chemical Physics, 2025, ISSN 1089-7690
Éditeur: AIP Publishing
DOI: 10.1063/5.0249677

Self-interaction and transport of solvated electrons in molten salts

Auteurs: P. Pegolo, S. Baroni, and F. Grasselli
Publié dans: Journal of Chemical Physics, Numéro 159, 094116, 2023, ISSN 0021-9606
Éditeur: American Institute of Physics Inc.
DOI: 10.1063/5.0169474

Dielectric response and excitations of hydrogenated free-standing graphene

Auteurs: 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
Publié dans: Carbon Trends, Numéro 12, 100274, 2023, ISSN 2667-0569
Éditeur: Elsevier Ltd
DOI: 10.1016/j.cartre.2023.100274

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

Auteurs: M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi
Publié dans: npj Comput Mater, Numéro 9, 74, 2023, ISSN 2057-3960
Éditeur: 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

Auteurs: Xuejun Gong, Andrea Dal Corso
Publié dans: Computer Physics Communications, Numéro 308, 2025, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/J.CPC.2024.109439

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

Auteurs: Tommaso Chiarotti; Andrea Ferretti; Nicola Marzari
Publié dans: Physical Review Research, 2024, ISSN 2643-1564
Éditeur: American Physical Society
DOI: 10.48550/ARXIV.2302.12193

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

Auteurs: E. B. Linscott, N. Colonna, R. De Genanro, N. L. Nguyen, G. Borghi, and A. Ferretti
Publié dans: J. of Chem. Theory and Computation, Numéro 19, 20, 7097–7111, 2023, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/ACS.JCTC.3C00652

Heat conductivity from energy-density fluctuations

Auteurs: E. Drigo, M. G. Izzo, and S. Baroni
Publié dans: J. Chem. Phys., Numéro 159, 2023, ISSN 1089-7690
Éditeur: AIP
DOI: 10.1063/5.0168732

Detection of a Coherent Excitonic State in the Layered Semiconductor BiI₃

Auteurs: Valentina Gosetti, Jorge Cervantes-Villanueva, Davide Sangalli, Alejandro Molina-Sánchez, Vadim F. Agekyan, Claudio Giannetti, Luigi Sangaletti, Selene Mor, Stefania Pagliara
Publié dans: ACS Photonics, Numéro 11, 2024, ISSN 2330-4022
Éditeur: 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

Auteurs: P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
Publié dans: Phys. Rev. Materials, Numéro 7, 024006, 2023, ISSN 2475-9953
Éditeur: APS
DOI: 10.1103/PHYSREVMATERIALS.7.024006

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

Auteurs: Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio
Publié dans: Physical Review B, Numéro 111, 2025, ISSN 2469-9950
Éditeur: 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"

Auteurs: Alberto Guandalini, Dario A. Leon, Pino D'Amico, Claudia Cardoso, Andrea Ferretti, Massimo Rontani, Daniele Varsano
Publié dans: Physical Review B, Numéro 109, 2024, ISSN 2469-9950
Éditeur: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.075120

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

Auteurs: M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano
Publié dans: Phys. Rev. Materials, Numéro 7, 064006, 2023, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.48550/arXiv.2302.09261

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

Auteurs: Cardoso, C.; Costa, A. T.; MacDonald, A. H.; Fernández-Rossier, J.
Publié dans: Phys. Rev. B, Numéro 108, 184423, 2023, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/PHYSREVB.108.184423

Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene

Auteurs: Alberto Guandalini; Ryosuke Senga; Yung-Chang Lin; Kazu Suenaga; Andrea Ferretti; Daniele Varsano; Andrea Recchia; Paolo Barone; Francesco Mauri; Thomas Pichler; Christian Kramberger
Publié dans: Nano Lett., Numéro 23, 24, 11835–11841, 2023, ISSN 1530-6992
Éditeur: ACS
DOI: 10.1021/acs.nanolett.3c03863

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

Auteurs: Leon, Dario A.; Ferretti, Andrea; Varsano, Daniele; Molinari, Elisa; Cardoso, Claudia
Publié dans: Physical Review B, Numéro 107, 155130, 2023, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/PhysRevB.107.155130

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

Auteurs: 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
Publié dans: Electronic Structure, Numéro 6, 2024, ISSN 2516-1075
Éditeur: IOP Publishing
DOI: 10.1088/2516-1075/AD48EC

Quantum ESPRESSO: One Further Step toward the Exascale

Auteurs: 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
Publié dans: J. Chem. Theory Comput., Numéro 19, 20, 6992–7006, 2023, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.3c00249

Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe2

Auteurs: 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
Publié dans: Nano Lett., Numéro 23, 20, 9235–9242, 2023, ISSN 1530-6992
Éditeur: ACS
DOI: 10.1021/ACS.NANOLETT.3C01936

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

Auteurs: R. Reho, A. R. Botello-Méndez, D. Sangalli, M. J. Verstraete, Zeila Zanolli
Publié dans: Physical Review B, Numéro 110, 2024, ISSN 2469-9950
Éditeur: 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

Auteurs: 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
Publié dans: Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions, 2025
Éditeur: ACM
DOI: 10.1145/3706594.3727577