Risultati finali
Release of a multiscale protocol to simulate the colour optical properties of complex anthocyanins in solution.
Release of a turn-key solution to automatically transform crystallographic database structuresRelease of a turn-key solution to automatically transform crystallographic database structures into a first-principles relaxation and MD simulation, with automatic storage and analysis of the data, for the optimal design of Li-ion conductors.
Release of a computational protocol for tribochemistryRelease of a computational protocol to simulate tribochemical properties based on first-principles approaches.
First report on IAB operation and KPIFirst report on the operation of the International Advisory Board and the Industrial Advisory Group, and on Key Performance Indicators.
Second report on IAB operationSecond report on the operation of the International Advisory Board and the Industrial Advisory Group.
Release of a computational protocol for molten salts propertiesRelease of a computational protocol to simulate the thermal properties of molten salts containing dispersed nanoparticles.
First report on setup of CoE governing bodies, infrastructure, KPI defs, IPR implementationFirst report on the composition of CoE governing bodies, the infrastructure and service provisioning, the definition of Key Performance Indicators, and the implementation policy concerning Intellectual Property.
First report on training courses/workshopsReport (months 1-18) on the education and training activities, including data on users participation and involvement.
Second report on CoE infrastructure and serviceSecond report on the operation of MaX infrastructure and service provisioning, and on Key Performance Indicators.
Repository advertisement and dissemination of resultsAdvertisement of the open web repository released under D3.5 and dissemination of its stored data and results in conferences, tutorials, workshops.
Definition of a software-development planDefinition of a software-development plan, addressing the organisation of the new features foreseen in the MAX work-plan into three groups, to be implemented in the three major releases (R1, R2, R3).
Updated data management planUpdate on the MaX policy and guidelines about storing and safeguarding data produced by the MaX suite of codes.
Final Report on specific community needs and challengesFinal Report on the needs and challenges of the users from the materials science community, including validation of the protocols defined through the Pilot Cases.
Draft business plan: preliminary exploitation strategy and market reportUpdated draft of the business plan, including preliminary exploitation strategy and market report.
Development of the Education and Training Programme and publication on the webpageStructured plan of the MaX offer on education and training services, aimed at bridging the gap between HPC development and computational materials science.
Second report on dissemination and final MaX workshopReport on MaX dissemination activities for months 19-36, and on the final MaX workshop and Conference.
Identification of problems and strategies in material science towards exascaleReport on common problems and strategies towards exascale in the domain of materials science simulations, as based on the MaX suite of codes.
Webpage with education resources from MaXDevelopment of a specific section of the CoE portal dedicated to Education and Training, allowing users access to the available offer and learning materials.
Setup of the CoE services, including a dedicated space in the CoE portalReport on the setup of the services that the CoE will offer to its users, grouped and accessible through a CoE portal, ranging from software basic support to materials science consulting and software custom development.
Business plan assessment and revisionUpdated business plan, including exploitation strategy and market report.
First report on disseminationReport on dissemination activities for months 1 to 18, and on the first MaX workshop.
Second report on training courses/workshopsReport (months 19-36) on the education and training activities, including data on users participation and involvement.
First Report on specific community needs and challengesFirst Report on the needs and challenges of the users from the materials science community, as seen from the dedicated observatory setup by WP2.
Report on the industrial outreach activities and CoE services, months 16-30Report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities, for months 16-36.
Release of a documented protocol for data sharingDefine and release a standardised format and protocol for sharing data and workflows, that is documented and can be implemented also in other simulation platforms beside AiiDA.
Report on the industrial outreach activities and CoE services, months 1-15Mid-term report about the service and industrial outreach activities organized by MaX, including data on the access of users to the services and the attendance to outreach activities.
Socket-interfaced “universal force engine” demonstration of PALENQUE.
Implementation of new paradigms and common strategies: Proof of conceptProof of concept implementation of new scaling paradigms and common strategies towards exascaling in the material science codes selected by MaX.
Generalised properties interface, and library interface to PALENQUE, packaged and released.
First release (R1) of MaX codesFirst MaX release of the four flagship codes, including implementations/features from group R1
Material science at exascale: software implementationaterial science at exascale: impExtended implementation of programming models, libraries, best practises in data management and energy efficiency which are key for MaX materials science codes in order to reach the exascale.
Second release (R2) of MaX codesSecond MaX release of the four flagship codes, including implementations/features from group R2.
Development of the AiiDA plugins for the flagship codesDevelopment of the AiiDA plugins for the four MaX flagship codes, in order to enable the AiiDA software to handle calculations based on the MaX suite of codes.
Third and final release (R3) of MaX codesThird and final MaX release of the four flagship codes, including implementations/features from group R3.
Public release of a web repository containing data, AiiDA workflows, turn-key solutions and protocols as generated and designed by MaX activities.
Project website and graphical identity materialSetup of the main website and portal of the Max CoE. Identity and advertisment material ready (short and long descriptions of the CoE, presentation slides, etc).
Setup of a second CoE website dedicated to industrial usersDevelopment of a secondary, customer-oriented, website, designed specifically for reaching the target end-users. The site will link to the main website whenever possible, but also host a set of more industry and marketing-oriented materials.
Plan for the storage, and safeguarde for future reference, of the data produced from simulations. Guidelines about the files to preserve for each of the MaX codes.
Pubblicazioni
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P Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S de Gironcoli, P Delugas, R A DiStasio, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen,
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P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
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Editore:
Nature Publishing Group
DOI:
10.1038/s41467-017-00825-9
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Journal of Chemical Theory and Computation, Numero 13/10, 2017, Pagina/e 4684-4698, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.7b00348
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Nature Communications, Numero 8/1, 2017, ISSN 2041-1723
Editore:
Nature Publishing Group
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10.1038/s41467-017-01660-8
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Stephan Mohr, Michel Masella, Laura E. Ratcliff, Luigi Genovese
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Editore:
American Chemical Society
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10.1021/acs.jctc.7b00291
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Runmin Zhang, Luca Bursi, Joel D. Cox, Yao Cui, Caroline M. Krauter, Alessandro Alabastri, Alejandro Manjavacas, Arrigo Calzolari, Stefano Corni, Elisa Molinari, Emily A. Carter, F. Javier García de Abajo, Hui Zhang, Peter Nordlander
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ACS Nano, Numero 11/7, 2017, Pagina/e 7321-7335, ISSN 1936-0851
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Nature Publishing Group
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American Chemical Society
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10.1021/acs.jpclett.8b00025
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Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli, Marco Bernardi
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Nano Letters, 2018, ISSN 1530-6984
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American Chemical Society
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10.1021/acs.nanolett.8b01114
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Andrea Urru, Andrea Dal Corso
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Surface Science, Numero 671, 2018, Pagina/e 17-26, ISSN 0039-6028
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10.1016/j.susc.2018.01.006
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Nano Letters, Numero 18/1, 2017, Pagina/e 175-181, ISSN 1530-6984
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10.1016/j.cpc.2018.02.011
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10.1021/acs.nanolett.7b03995
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Physical Review X, Numero 8/2, 2018, ISSN 2160-3308
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American Physical Society
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10.1103/PhysRevX.8.021051
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The European Physical Journal B, Numero 91/8, 2018, ISSN 1434-6028
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Giulia Avvisati, Simone Lisi, Pierluigi Gargiani, Ada Della Pia, Oreste De Luca, Daniela Pacilé, Claudia Cardoso, Daniele Varsano, Deborah Prezzi, Andrea Ferretti, Maria Grazia Betti
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Giuseppe Sansone, Andrea Ferretti, Lorenzo Maschio
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American Chemical Society
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10.1039/C8NR02762E
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Bogdan Guster, Enric Canadell, Miguel Pruneda, Pablo Ordejón
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10.1088/2053-1583/aab568
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Mauro Brotons-Gisbert, Alfredo Segura, Roberto Robles, Enric Canadell, Pablo Ordejón, Juan F. Sánchez-Royo
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Physical Review Materials, Numero 2/5, 2018, ISSN 2475-9953
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10.1103/PhysRevMaterials.2.054602
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F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
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Gustavo T. Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H. Scheicher, Alexandre Reily Rocha
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The Journal of Physical Chemistry B, Numero 122/2, 2017, Pagina/e 485-492, ISSN 1520-6106
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American Chemical Society
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DOI:
10.1021/acsanm.8b00341
Autori:
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi
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Physical Review B, Numero 98/4, 2018, ISSN 2469-9950
Editore:
APS
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10.1103/PhysRevB.98.041405
Autori:
Matteo Bertocchi Michele Amato Ivan Marri Stefano Ossicini
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Physica Status Solidi C, 2017, ISSN 1862-6300
Editore:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/pssc.201700193
Autori:
Ivan Marri Marco Govoni Stefano Ossicini
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Editore:
Wiley - V C H Verlag GmbbH & Co.
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10.1002/pssc.201700198
Autori:
Ying, Z.-J., Brosco, V., Lopez, G.M., Varsano, D., Gori-Giorgi, P., Lorenzana, J.
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Physical Review B - Condensed Matter and Materials Physics, Numero 94, 2016, Pagina/e 075154, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.94.075154
Autori:
Attaccalite, C.; D. Sangalli; Gruning, M.
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Physical Review B - Condensed Matter and Materials Physics, Numero 94, 2016, Pagina/e 75154, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.94.035149
Autori:
Adam Gali, Tamás Demján, Márton Vörös, Gergő Thiering, Elena Cannuccia, Andrea Marini
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Autori:
A. Della Pia, G. Avvisati, O. Ourdjini, C. Cardoso, D. Varsano, D. Prezzi, A. Ferretti, C. Mariani, M.G. Betti
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Editore:
American Chemical Society
DOI:
10.1021/acs.jpcc.5b11884
Autori:
Nguyen, N.L., Borghi, G., Ferretti, A., Marzari, N.
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Journal of Chemical Theory and Computation, Numero 12, 2016, Pagina/e 3948-3958, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00145
Autori:
M. Rosa, M. Micciarelli, A. Laio, S. Baroni
Pubblicato in:
Journal of Chemical Theory and Computation, Numero 12, 2016, Pagina/e 4385-4389, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00470
Autori:
Timrov, I., Micciarelli, M., Rosa, M., Calzolari, A., Baroni, S.
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Journal of Chemical Theory and Computation, Numero 12, 2016, Pagina/e 4423-4429, ISSN 1549-9618
Editore:
American Chemical Society
DOI:
10.1021/acs.jctc.6b00417
Autori:
Villegas, C.E.P., Rocha, A.R., Marini, A.
Pubblicato in:
Nano Letters, Numero 16, 2016, Pagina/e 5095-5101, ISSN 1530-6984
Editore:
American Chemical Society
DOI:
10.1021/acs.nanolett.6b02035
Autori:
D. Sangalli, S. Dal Conte, C. Manzoni, G. Cerullo, A. Marini
Pubblicato in:
Physical Review B - Condensed Matter and Materials Physics, Numero 94, 2016, Pagina/e 195205, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.93.195205
Autori:
Molina-Sánchez, A., Palummo, M., Marini, A., Wirtz, L.
Pubblicato in:
Physical Review B - Condensed Matter and Materials Physics, Numero 93, 2016, Pagina/e 155435, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.93.155435
Autori:
De Melo, P.M.M.C., Marini, A.
Pubblicato in:
Physical Review B - Condensed Matter and Materials Physics, Numero 93, 2016, Pagina/e 155102, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.93.155102
Autori:
E. E. A. Pogna, M. Marsili, D. De Fazio, S. Dal Conte, C. Manzoni, D. Sangalli, D. Yoon, A. Lombardo, A. C. Ferrari, A. Marini, G. Cerullo, D. Prezzi
Pubblicato in:
ACS Nano, Numero 10, 2016, Pagina/e 1182-1188, ISSN 1936-0851
Editore:
American Chemical Society
DOI:
10.1021/acsnano.5b06488
Autori:
Perfetto, E., Sangalli, D., Marini, A., Stefanucci, G.
Pubblicato in:
Physical Review B - Condensed Matter and Materials Physics, Numero 92, 2015, Pagina/e 205304, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.92.205304
Autori:
Wenming Sun, Daniele Varsano, Rosa Di Felice
Pubblicato in:
Nanomaterials, Numero 6/10, 2016, Pagina/e 184, ISSN 2079-4991
Editore:
MDPI AG
DOI:
10.3390/nano6100184
Autori:
Varsano, D., Caprasecca, S. , Coccia, E.
Pubblicato in:
Journal of Physics Condensed Matter, Numero 29, 2017, Pagina/e 013002, ISSN 0953-8984
Editore:
Institute of Physics Publishing
DOI:
10.1088/0953-8984/29/1/013002
Autori:
Papior, N., Lorente, N., Frederiksen, T., García, A., Brandbyge, M.
Pubblicato in:
Computer Physics Communications, Numero 212, 2017, Pagina/e 8-24, ISSN 0010-4655
Editore:
Elsevier BV
DOI:
10.1016/j.cpc.2016.09.022
Autori:
E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Pubblicato in:
PHYSICAL REVIEW B, Numero 94, 2016, Pagina/e 245303, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.94.245303
Autori:
Villegas, C.E.P., Rocha, A.R., Marini, A.
Pubblicato in:
Physical Review B - Condensed Matter and Materials Physics, Numero 94, 2016, Pagina/e 134306, ISSN 1098-0121
Editore:
American Physical Society
DOI:
10.1103/PhysRevB.94.134306
Autori:
Michael Wagner, Victor Lopez, Julian Morillo, Carlo Cavazzoni, Fabio Affinito, Judit Gimenez, Jesus Labarta
Pubblicato in:
2017 46th International Conference on Parallel Processing Workshops (ICPPW), 2017, Pagina/e 243-250, ISBN 978-1-5386-1044-2
Editore:
IEEE
DOI:
10.1109/ICPPW.2017.44
Autori:
Joshua Romero, Everett Phillips, Gregory Ruetsch, Massimiliano Fatica, Filippo Spiga, Paolo Giannozzi
Pubblicato in:
2017, Pagina/e 67-87
Editore:
Springer International Publishing
DOI:
10.1007/978-3-319-72971-8_4
Autori:
Ivan Marri, Stefano Ossicini
Pubblicato in:
AIP Conference Proceedings volume 1989, 2018, Pagina/e 020002
Editore:
AIP
DOI:
10.1063/1.5047756
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