MAterials design at the eXascale

Información del proyecto

MaX

Identificador del acuerdo de subvención: 101093374

DOI

10.3030/101093374

Fecha de la firma de la CE 9 Diciembre 2022

Fecha de inicio 1 Enero 2023

Fecha de finalización 31 Diciembre 2026

Financiado con arreglo a

• Digital, Industry and Space

Coste total

€ 8 496 392,50

Aportación de la UE

€ 4 248 196,00

Coordinado por

CONSIGLIO NAZIONALE DELLE RICERCHE
Italy

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Resultado final

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.

Publicaciones

Peer reviewed articles (43)

Distinguishing different stackings in layered materials via luminescence spectroscopy

Autores: 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
Publicado en: Phys. Rev. Lett., Edición 131, 2023, ISSN 1079-7114
Editor: Amerocan Physical Society
DOI: 10.1103/PHYSREVLETT.131.206902

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

Autores: Grima Torres, Rogeli; Vizcaíno, Pablo; Mantovani, Filippo; Gutiérrez Moreno, José Julio
Publicado en: Open Research Europe, 2024, ISSN 2732-5121
Editor: European Commission
DOI: 10.12688/OPENRESEUROPE.18321.1

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

Autores: E. Drigo and S. Baroni
Publicado en: J. Chem. Theory Comput., Edición 19, 23, 8855–8860, 2023, ISSN 2210-271X
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00760

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Autores: Enrico Drigo, Stefano Baroni, Paolo Pegolo
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, ISSN 1549-9618
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.4C00124

Thermal transport of glasses via machine learning driven simulations

Autores: Paolo Pegolo, Federico Grasselli
Publicado en: Frontiers in Materials, Edición 11, 2024, ISSN 2296-8016
Editor: Frontiers Media SA
DOI: 10.3389/FMATS.2024.1369034

Unearthing the foundational role of anharmonicity in heat transport in glasses

Autores: Alfredo Fiorentino; Enrico Drigo; Stefano Baroni; Paolo Pegolo
Publicado en: Physical Review B, 2024, ISSN 2469-9969
Editor: 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

Autores: P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni
Publicado en: Phys. Rev. B, Edición 107, 214452, 2023, ISSN 2469-9969
Editor: 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"

Autores: Jorge Cervantes-Villanueva, Fulvio Paleari, Alberto García-Cristóbal, Davide Sangalli, Alejandro Molina-Sánchez
Publicado en: Physical Review B, Edición 109, 2024, ISSN 2469-9950
Editor: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.155133

First-principles Hubbard parameters with automated and reproducible workflows

Autores: Lorenzo Bastonero, Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov, Nicola Marzari
Publicado en: npj Computational Materials, Edición 11, 2025, ISSN 2057-3960
Editor: 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

Autores: X. Gong, A. Dal Corso
Publicado en: The Journal of Chemical Physics, Edición 162, 2025, ISSN 0021-9606
Editor: AIP Publishing
DOI: 10.1063/5.0258989

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

Autores: Xuejun Gong, Andrea Dal Corso
Publicado en: Journal of Physics: Condensed Matter, Edición 36, 2024, ISSN 0953-8984
Editor: IOP Publishing
DOI: 10.1088/1361-648X/AD3AC3

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

Autores: X. Gong; A. Dal Corso
Publicado en: The Journal of Chemical Physics, 2024, ISSN 1089-7690
Editor: AIP Publishing
DOI: 10.48550/ARXIV.2406.16634

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

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

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

Autores: Florian Pabst, Stefano Baroni
Publicado en: Physical Review E, Edición 111, 2025, ISSN 2470-0045
Editor: American Physical Society (APS)
DOI: 10.1103/PHYSREVE.111.L023401

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

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

Quantum ESPRESSO towards performance portability: GPU offload with OpenMP

Autores: 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
Publicado en: Procedia Computer Science, 2024, ISSN 1877-0509
Editor: Elsevier
DOI: 10.1016/J.PROCS.2024.07.008

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

Autores: R. Reho; N. Wittemeier; A. H. Kole; P. Ordejón; Z. Zanolli
Publicado en: Physical Review B, 2024, ISSN 2469-9969
Editor: American Physical Society
DOI: 10.48550/ARXIV.2406.02022

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

Autores: A. Fiorentino, P. Pegolo, and S. Baroni
Publicado en: npj Computational Materials, Edición 9, 157, 2023, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.48550/arXiv.2303.07010

Graph2Mat: universal graph to matrix conversion for electron density prediction

Autores: Pol Febrer, Peter Bjørn Jørgensen, Miguel Pruneda, Alberto García, Pablo Ordejón, Arghya Bhowmik
Publicado en: Machine Learning: Science and Technology, Edición 6, 2025, ISSN 2632-2153
Editor: IOP Publishing
DOI: 10.1088/2632-2153/ADC871

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

Autores: T. Gorni, O. Baseggio, P. Delugas, I. Timrov, and S. Baroni
Publicado en: Phys. Rev. B, Edición 107, 2023, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PHYSREVB.107.L220410

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

Autores: 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
Publicado en: Chemistry of Materials, Edición 37, 2025, ISSN 0897-4756
Editor: American Chemical Society (ACS)
DOI: 10.1021/ACS.CHEMMATER.4C03366

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

Autores: 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
Publicado en: Journal of Physics: Materials, Edición 8, 2025, ISSN 2515-7639
Editor: IOP Publishing
DOI: 10.1088/2515-7639/ADC29D

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

Autores: A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano
Publicado en: npj Computational Materials, Edición 9, 44, 2023, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.48550/arXiv.2205.11946

Transport coefficients from equilibrium molecular dynamics

Autores: Paolo Pegolo; Enrico Drigo; Federico Grasselli; Stefano Baroni
Publicado en: The Journal of Chemical Physics, 2025, ISSN 1089-7690
Editor: AIP Publishing
DOI: 10.1063/5.0249677

Self-interaction and transport of solvated electrons in molten salts

Autores: P. Pegolo, S. Baroni, and F. Grasselli
Publicado en: Journal of Chemical Physics, Edición 159, 094116, 2023, ISSN 0021-9606
Editor: American Institute of Physics Inc.
DOI: 10.1063/5.0169474

Dielectric response and excitations of hydrogenated free-standing graphene

Autores: 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
Publicado en: Carbon Trends, Edición 12, 100274, 2023, ISSN 2667-0569
Editor: Elsevier Ltd
DOI: 10.1016/j.cartre.2023.100274

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

Autores: M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi
Publicado en: npj Comput Mater, Edición 9, 74, 2023, ISSN 2057-3960
Editor: 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

Autores: Xuejun Gong, Andrea Dal Corso
Publicado en: Computer Physics Communications, Edición 308, 2025, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/J.CPC.2024.109439

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

Autores: Tommaso Chiarotti; Andrea Ferretti; Nicola Marzari
Publicado en: Physical Review Research, 2024, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.48550/ARXIV.2302.12193

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

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

Heat conductivity from energy-density fluctuations

Autores: E. Drigo, M. G. Izzo, and S. Baroni
Publicado en: J. Chem. Phys., Edición 159, 2023, ISSN 1089-7690
Editor: AIP
DOI: 10.1063/5.0168732

Detection of a Coherent Excitonic State in the Layered Semiconductor BiI₃

Autores: Valentina Gosetti, Jorge Cervantes-Villanueva, Davide Sangalli, Alejandro Molina-Sánchez, Vadim F. Agekyan, Claudio Giannetti, Luigi Sangaletti, Selene Mor, Stefania Pagliara
Publicado en: ACS Photonics, Edición 11, 2024, ISSN 2330-4022
Editor: 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

Autores: P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
Publicado en: Phys. Rev. Materials, Edición 7, 024006, 2023, ISSN 2475-9953
Editor: APS
DOI: 10.1103/PHYSREVMATERIALS.7.024006

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

Autores: Alfredo Fiorentino, Paolo Pegolo, Stefano Baroni, Davide Donadio
Publicado en: Physical Review B, Edición 111, 2025, ISSN 2469-9950
Editor: 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"

Autores: Alberto Guandalini, Dario A. Leon, Pino D'Amico, Claudia Cardoso, Andrea Ferretti, Massimo Rontani, Daniele Varsano
Publicado en: Physical Review B, Edición 109, 2024, ISSN 2469-9950
Editor: American Physical Society (APS)
DOI: 10.1103/PHYSREVB.109.075120

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

Autores: M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano
Publicado en: Phys. Rev. Materials, Edición 7, 064006, 2023, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.48550/arXiv.2302.09261

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

Autores: Cardoso, C.; Costa, A. T.; MacDonald, A. H.; Fernández-Rossier, J.
Publicado en: Phys. Rev. B, Edición 108, 184423, 2023, ISSN 2469-9969
Editor: APS
DOI: 10.1103/PHYSREVB.108.184423

Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene

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

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

Autores: Leon, Dario A.; Ferretti, Andrea; Varsano, Daniele; Molinari, Elisa; Cardoso, Claudia
Publicado en: Physical Review B, Edición 107, 155130, 2023, ISSN 2469-9969
Editor: APS
DOI: 10.1103/PhysRevB.107.155130

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

Autores: 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
Publicado en: Electronic Structure, Edición 6, 2024, ISSN 2516-1075
Editor: IOP Publishing
DOI: 10.1088/2516-1075/AD48EC

Quantum ESPRESSO: One Further Step toward the Exascale

Autores: 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
Publicado en: J. Chem. Theory Comput., Edición 19, 20, 6992–7006, 2023, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.3c00249

Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe2

Autores: 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
Publicado en: Nano Lett., Edición 23, 20, 9235–9242, 2023, ISSN 1530-6992
Editor: ACS
DOI: 10.1021/ACS.NANOLETT.3C01936

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

Autores: R. Reho, A. R. Botello-Méndez, D. Sangalli, M. J. Verstraete, Zeila Zanolli
Publicado en: Physical Review B, Edición 110, 2024, ISSN 2469-9950
Editor: 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

Autores: 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
Publicado en: Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions, 2025
Editor: ACM
DOI: 10.1145/3706594.3727577