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MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design

Deliverables

First report on code profiling and bottleneck identification, structured plan of forward activities

First report on code profiling and bottleneck identification, structured plan of forward activities.

Second report on software architecture and implementation planning

Second report on software architecture and implementation planning, including revisions with respect to D1.1.

First report on the activity of High-Level Support services (first year)

First report on the activity of High-Level Support services (first year).

First report on verification and validation of codes and on the data analytics pilots

First report on verification and validation of codes and on the data analytics pilots.

Second report on code profiling and bottleneck identification

Second report on code profiling and bottleneck identification.

First report on Training and Education

First report on Training and Education. Report on the education and training activities, including data on users participation and involvement (months 1-18), as well as updated Training and Education programme.

Training and Education Programme

Training and Education Programme. Structured plan of the MAX offer on education and training services addressed to new generation of developers and academic and industrial users. Development of a specific section of the CoE portal dedicated to Education and Training, giving access to the available offer and learning materials, including videolectures.

Reviewed co-design methodology, and detailed list of actions for the co-design cycle

Reviewed co-design methodology, and detailed list of actions for the co-design cycle.

Impact Assessment Report, mid-term version

Impact Assessment Report, mid-term version. This report tracks the impact assessment of the overall project, particularly in terms of engagement from all stakeholders

MaX Communication & dissemination Strategy & Stakeholder Engagement Plan

MaX Communication & dissemination Strategy & Stakeholder Engagement Plan. Report describing the strategy to motivate and effectively engage all stakeholders, with the expected figures.

Report on the deployment of the MaX Demonstrators and feedback to WP1-5

Report on the deployment of the MaX Demonstrators and feedback to WP1-5.

First report on workflows for the various flagship codes and on the capability of running them on pre-exascale machines

First report on workflows for the various flagship codes and on the capability of running them on pre-exascale machines.

Data management plan (DMP) for this project and templates for data management plans for projects using the Materials Cloud

Data management plan (DMP) for this project and templates for data management plans for projects using the Materials Cloud.

First release of MaX software report on performed and planned refactoring

First release of MaX software: report on performed and planned refactoring.

First release of MaX software: report on the identified actions, update of the software development plan, and software release

First release of MaX software: report on the identified actions, update of the software development plan, and software release.

First release of MaX software: report on the performance portability

Survey of performance data and porting status on different architectures.

Searching for OpenAIRE data...

Publications

Evidence for the weak coupling scenario of the Peierls transition in the blue bronze

Author(s): Bogdan Guster, Miguel Pruneda, Pablo Ordejón, Enric Canadell, Jean-Paul Pouget
Published in: Physical Review Materials, Issue 3/5, 2019, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.3.055001

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Author(s): Riccardo Bertossa, Federico Grasselli, Loris Ercole, Stefano Baroni
Published in: Physical Review Letters, Issue 122/25, 2019, ISSN 0031-9007
DOI: 10.1103/PhysRevLett.122.255901

Topological quantization and gauge invariance of charge transport in liquid insulators

Author(s): Federico Grasselli, Stefano Baroni
Published in: Nature Physics, Issue 15/9, 2019, Page(s) 967-972, ISSN 1745-2473
DOI: 10.1038/s41567-019-0562-0

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

Author(s): Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio, Stefano Baroni
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-11572-4

Many-body perturbation theory calculations using the yambo code

Author(s): D Sangalli, A Ferretti, H Miranda, C Attaccalite, I Marri, E Cannuccia, P Melo, M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano, A Marini
Published in: Journal of Physics: Condensed Matter, Issue 31/32, 2019, Page(s) 325902, ISSN 0953-8984
DOI: 10.1088/1361-648X/ab15d0

Precision and efficiency in solid-state pseudopotential calculations

Author(s): Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari
Published in: npj Computational Materials, Issue 4/1, 2018, ISSN 2057-3960
DOI: 10.1038/s41524-018-0127-2

Investigation of structural, electronic and magnetic properties of breathing metal–organic framework MIL-47(Mn): a first principles approach

Author(s): Mohammadreza Hosseini, Danny E. P. Vanpoucke, Paolo Giannozzi, Masoud Berahman, Nasser Hadipour
Published in: RSC Advances, Issue 10/8, 2020, Page(s) 4786-4794, ISSN 2046-2069
DOI: 10.1039/c9ra09196c

Software for quantum simulations of tomorrow

Author(s): Giannozzi, Paolo
Published in: Il Nuovo Saggiatore, vol. 35, anno 2019, no. 5-6, Issue 2, 2019, ISSN 0393-4578

A monolayer transition-metal dichalcogenide as a topological excitonic insulator

Author(s): Daniele Varsano, Maurizia Palummo, Elisa Molinari, Massimo Rontani
Published in: Nature Nanotechnology, 2020, ISSN 1748-3387
DOI: 10.1038/s41565-020-0650-4

Electronic and optical properties of doped TiO 2 by many-body perturbation theory

Author(s): Michael O. Atambo, Daniele Varsano, Andrea Ferretti, S. Samaneh Ataei, Marilia J. Caldas, Elisa Molinari, Annabella Selloni
Published in: Physical Review Materials, Issue 3/4, 2019, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.3.045401

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

Author(s): Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio, Oliviero Andreussi, Alfredo Pasquarello, Nicola Marzari
Published in: npj Computational Materials, Issue 5/1, 2019, ISSN 2057-3960
DOI: 10.1038/s41524-019-0238-4

Coexistence of Elastic Modulations in the Charge Density Wave State of 2 H -NbSe 2

Author(s): Bogdan Guster, Carmen Rubio-Verdú, Roberto Robles, Javier Zaldívar, Paul Dreher, Miguel Pruneda, José Ángel Silva-Guillén, Deung-Jang Choi, José I. Pascual, Miguel M. Ugeda, Pablo Ordejón, Enric Canadell
Published in: Nano Letters, Issue 19/5, 2019, Page(s) 3027-3032, ISSN 1530-6984
DOI: 10.1021/acs.nanolett.9b00268

Reproducibility in G 0 W 0

Author(s): Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano, Gabriel Antonius, Fabien Bruneval, Felipe H. da Jornada, Michiel J. van Setten, Okan K. Orhan, David D. O’Regan, Andrew Canning, Andrea Ferretti, Andrea Marini, Gian-Marco Rignanese, Jack Deslippe, Steven G. Louie, Jeffrey B. Neaton
Published in: Computer Physics Communications, 2020, Page(s) 107242, ISSN 0010-4655
DOI: 10.1016/j.cpc.2020.107242

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

Author(s): Ramón Cuadrado, Miguel Pruneda
Published in: Nanomaterials, Issue 9/12, 2019, Page(s) 1764, ISSN 2079-4991
DOI: 10.3390/nano9121764

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

Author(s): Hongying Jia, Bernd Zimmermann, Gregor Michalicek, Gustav Bihlmayer, Stefan Blügel
Published in: Physical Review Materials, Issue 4/2, 2020, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.4.024405

Q uantum ESPRESSO toward the exascale

Author(s): Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano de Gironcoli, Pietro Delugas, Fabrizio Ferrari Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, Stefano Baroni
Published in: The Journal of Chemical Physics, Issue 152/15, 2020, Page(s) 154105, ISSN 0021-9606
DOI: 10.1063/5.0005082

Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe 2

Author(s): Manfred Ersfeld, Frank Volmer, Pedro Miguel M. C. de Melo, Robin de Winter, Maximilian Heithoff, Zeila Zanolli, Christoph Stampfer, Matthieu J. Verstraete, Bernd Beschoten
Published in: Nano Letters, Issue 19/6, 2019, Page(s) 4083-4090, ISSN 1530-6984
DOI: 10.1021/acs.nanolett.9b01485

Valley-Engineering Mobilities in Two-Dimensional Materials

Author(s): Thibault Sohier, Marco Gibertini, Davide Campi, Giovanni Pizzi, Nicola Marzari
Published in: Nano Letters, Issue 19/6, 2019, Page(s) 3723-3729, ISSN 1530-6984
DOI: 10.1021/acs.nanolett.9b00865

Equipartition of Energy Defines the Size–Thickness Relationship in Liquid-Exfoliated Nanosheets

Author(s): Claudia Backes, Davide Campi, Beata M. Szydlowska, Kevin Synnatschke, Ezgi Ojala, Farnia Rashvand, Andrew Harvey, Aideen Griffin, Zdenek Sofer, Nicola Marzari, Jonathan N. Coleman, David D. O’Regan
Published in: ACS Nano, Issue 13/6, 2019, Page(s) 7050-7061, ISSN 1936-0851
DOI: 10.1021/acsnano.9b02234

Automated high-throughput Wannierisation

Author(s): Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Published in: npj Computational Materials, Issue 6/1, 2020, ISSN 2057-3960
DOI: 10.1038/s41524-020-0312-y

Intrinsic edge excitons in two-dimensional MoS 2

Author(s): Pino D'Amico, Marco Gibertini, Deborah Prezzi, Daniele Varsano, Andrea Ferretti, Nicola Marzari, Elisa Molinari
Published in: Physical Review B, Issue 101/16, 2020, ISSN 2469-9950
DOI: 10.1103/physrevb.101.161410

Emergent dual topology in the three-dimensional Kane-Mele Pt 2 HgSe 3

Author(s): Antimo Marrazzo, Nicola Marzari, Marco Gibertini
Published in: Physical Review Research, Issue 2/1, 2020, ISSN 2643-1564
DOI: 10.1103/physrevresearch.2.012063

S iesta : Recent developments and applications

Author(s): Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo
Published in: The Journal of Chemical Physics, Issue 152/20, 2020, Page(s) 204108, ISSN 0021-9606
DOI: 10.1063/5.0005077

Fast hybrid density-functional computations using plane-wave basis sets

Author(s): Ivan Carnimeo, Stefano Baroni, Paolo Giannozzi
Published in: Electronic Structure, Issue 1/1, 2019, Page(s) 015009, ISSN 2516-1075
DOI: 10.1088/2516-1075/aaf7d4

The CECAM electronic structure library and the modular software development paradigm

Author(s): Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders,
Published in: The Journal of Chemical Physics, Issue 153/2, 2020, Page(s) 024117, ISSN 0021-9606
DOI: 10.1063/5.0012901

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

Author(s): Federico Pittino, Pietro Bonfà, Andrea Bartolini, Fabio Affinito, Luca Benini, Carlo Cavazzoni
Published in: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '19, 2019, Page(s) 1-9
DOI: 10.1145/3324989.3325720