MAterials design at the eXascale

Rezultaty

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).

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.

Publikacje

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

Autorzy: A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano
Opublikowane w: npj Computational Materials, Numer 9, 44, 2023, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.48550/arXiv.2205.11946

Dielectric response and excitations of hydrogenated free-standing graphene

Autorzy: 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
Opublikowane w: Carbon Trends, Numer 12, 100274, 2023, ISSN 2667-0569
Wydawca: Elsevier Ltd
DOI: 10.1016/j.cartre.2023.100274

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

Autorzy: M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi
Opublikowane w: npj Comput Mater, Numer 9, 74, 2023, ISSN 2057-3960
Wydawca: Springer Nature
DOI: 10.48550/arXiv.2301.06407

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

Autorzy: M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano
Opublikowane w: Phys. Rev. Materials, Numer 7, 064006, 2023, ISSN 2475-9953
Wydawca: American Physical Society
DOI: 10.48550/arXiv.2302.09261

Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene

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

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

Autorzy: Leon, Dario A.; Ferretti, Andrea; Varsano, Daniele; Molinari, Elisa; Cardoso, Claudia
Opublikowane w: Physical Review B, Numer 107, 155130, 2023, ISSN 2469-9969
Wydawca: APS
DOI: 10.1103/PhysRevB.107.155130

Quantum ESPRESSO: One Further Step toward the Exascale

Autorzy: 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
Opublikowane w: J. Chem. Theory Comput., Numer 19, 20, 6992–7006, 2023, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.3c00249

Rezultaty

Publikacje

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