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

Risultati finali

Third release of MaX software: final report on restructuring, exascale readiness and inter-code libraries

Third release of MaX software: final report on restructuring, exascale readiness and inter-code libraries.

Third release of MaX software: report on the evolution actions taken in each of the codes

Third release of MaX software report on the evolution actions taken in each of the codes with particular focus on the more disruptive implementations and software release

Second release of MaX software: report on performance achieved

Second release of MaX software: report on performance achieved including a list of code parts ported to specific hardware architectures.

Second release of MaX software: report on the evolution actions taken in each of the codes, and software release

Second release of MaX software: report on the evolution actions taken in each of the codes, and software release.

First release of MaX software report on performed and planned refactoring

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

Third release of MaX software: report on the release of documentation of the performance optimised parts

Third release of MaX software: report on the release of documentation of the performance optimised parts, the autotuning tools and deployment instructions for pre-exascale hardware.

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.

Second release of MaX software: eport on first common APIs, data structures and domain-specific libraries

Second release of MaX software: report on first common APIs, data structures and domain-specific libraries.

First release of MaX software: report on the performance portability

Survey of performance data and porting status on different architectures.

Report on the simulations performed and scientific outlook
Impact Assessment Report, final version

Impact Assessment Report final version This report tracks the impact assessment of the overall project particularly in terms of engagement from all stakeholders

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.

Final report on code profiling and bottleneck identification
Final report on results verification and validation of codes and on the data analytics pilots
First report on MaX in the European, national, international HPC ecosystems

First report on MAX in the European national international HPC ecosystems

Final report on CoE governing bodies activity
First report on CoE governing bodies, KPI, and infrastructure setting up

First report on CoE governing bodies KPI and infrastructure setting up

Second report on software architecture and implementation planning

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

Final report on co-design activities

Final report on codesign activities

Final business plan: exploitation and sustainability; uptake

Final business plan exploitation and sustainability uptake

Report on the general challenges still to overcome to bridge the gap between pre-exascale and exascale simulations

Report on the general challenges still to overcome to bridge the gap between preexascale and exascale simulations

Report on identified algorithmic advances, and their software development plan

Report on identified algorithmic advances and their software development plan

First report on software architecture and implementation planning

First report on software architecture and implementation planning including 1 early identification of domainspecific libraries and modules 2 their respective APIs and data structures and 3 criteria to define selfstanding libraries and their interoperability A software development plan will also be included

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.

Third (final) report on the activity of the High-Level Support services (third year)

Third final report on the activity of the HighLevel Support services M2542

Definition and planning of new MaX Demonstrators
Second report on code profiling and bottleneck identification

Second report on code profiling and bottleneck identification.

MaX Communication & dissemination Strategy & Stakeholder Engagement Plan, Final version

MaX Communication dissemination Strategy Stakeholder Engagement Plan Final version

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.

Final report on MaX in the European, national, international HPC ecosystems

Final report on MAX in the European national international HPC ecosystems

First report on co-design actions

First report on codesign actions Initial evaluation of the effectiveness of innovative programming models different memory hierarchies and performance estimators for the codesign vehicle applications

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.

Report on the data stewardship policies and on the scalability and features of the Materials Cloud Archive
Second report on the activity of the High-Level Support services (second year)

Second report on the activity of the HighLevel Support services second year

Report on the scalability of the Materials Cloud Jupyter section; code coverage and adoption of Quantum Mobile

Report on the scalability of the Materials Cloud Jupyter section and the possibility to deploy it onpremises and on the releases code coverage and adoption of Quantum Mobile

Final report on turn-key solutions for the various flagship codes

Final report on turnkey solutions for the various flagship codes on the codeagnostic workflows and on the capability of running them on preexascale machines

Second report on Training and Education

Second report on Training and Education Report on the Training and Education activitiesmonths 1942 including data on users participation and involvement

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.

Draft business plan: preliminary exploitation strategy

Draft business plan preliminary exploitation strategy

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.

Pubblicazioni

Electrosorption at metal surfaces from first principles

Autori: Nicolas G. Hörmann, Nicola Marzari, Karsten Reuter
Pubblicato in: npj Computational Materials, Numero 6/1, 2020, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-020-00394-4

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Autori: J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, and W. Wenzel
Pubblicato in: Advanced Energy Materials, Numero 12, 2022, Pagina/e 2102638, ISSN 1614-6832
Editore: Wiley-VCH Verlag
DOI: 10.1002/aenm.202102638

Validity of the on-site spin-orbit coupling approximation

Autori: R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
Pubblicato in: Phys. Rev. B, Numero 24699950, 2021, Pagina/e 195104, ISSN 2469-9950
Editore: APS
DOI: 10.1103/physrevb.104.195104

A systematic approach to generating accurate neural network potentials: the case of carbon

Autori: Shaidu, Y., Küçükbenli, E., Lot, R. et al.
Pubblicato in: npj Comput Mater, Numero 20573960, 2021, Pagina/e 52, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-021-00508-6

Temperature- and vacancy-concentration-dependence of heattransport in Li3ClO from multi-method numerical simulations

Autori: P. Pegolo, S. Baroni, and F. Grasselli
Pubblicato in: npj Computational Materials, Numero 20573960, 2022, Pagina/e 24, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-021-00693-4

Exploring the robust extrapolation of high-dimensional machine learning potentials

Autori: Claudio Zeni; Andrea Anelli; Aldo Glielmo; Kevin Rossi
Pubblicato in: Physical Review B, Numero 105, 2022, Pagina/e 165141, ISSN 2469-9969
Editore: APS
DOI: 10.1103/physrevb.105.165141

Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms

Autori: S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti
Pubblicato in: J. Chem. Theory Comput., Numero 18, 2022, Pagina/e 3703–3717, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00048

Viscosity in water from first-principles and deep-neural-network simulations

Autori: C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi
Pubblicato in: npj Comput Mater, Numero 8, 2022, Pagina/e 139, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-022-00830-7

Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments

Autori: D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera
Pubblicato in: Phys. Rev. Materials, Numero 6, 2022, Pagina/e 034204, ISSN 2475-9953
Editore: APS
DOI: 10.1103/physrevmaterials.6.034204

Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles

Autori: J. Pilo, M. Pruneda, and N. C. Bristowe
Pubblicato in: Electron. Struct., Numero 25161075, 2021, Pagina/e 024001, ISSN 2516-1075
Editore: IOP publishing
DOI: 10.1088/2516-1075/abe6af

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

Autori: M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann
Pubblicato in: Front. Mater., Numero 22968016, 2022, Pagina/e 851458, ISSN 2296-8016
Editore: Frontiers Media S.A.
DOI: 10.3389/fmats.2022.851458

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

Autori: P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni
Pubblicato in: Solid-State Electronics, Numero 194, 2022, Pagina/e 108378, ISSN 0038-1101
Editore: Pergamon Press Ltd.
DOI: 10.1016/j.sse.2022.108378

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

Autori: Dario A. Leon; Andrea Ferretti; Daniele Varsano; Elisa Molinari; Claudia Cardoso
Pubblicato in: Crossref, Numero 24759953, 2022, ISSN 2475-9953
Editore: American Physical Society
DOI: 10.48550/arxiv.2208.02688

Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods

Autori: Maurizia Palummo, Eduardo Berrios, Daniele Varsano, Giacomo Giorgi
Pubblicato in: ACS Energy Letters, Numero 5/2, 2020, Pagina/e 457-463, ISSN 2380-8195
Editore: ACS
DOI: 10.1021/acsenergylett.9b02593

Compact atomic descriptors enable accurate predictions via linear models

Autori: C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli
Pubblicato in: J. Chem. Phys. 154, 224112, Numero 00219606, 2021, Pagina/e 224112, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0052961

ELSI — An open infrastructure for electronic structure solvers

Autori: Yu, Victor Wen-zhe; Campos, Carmen; Dawson, William; García, Alberto; Havu, Ville; Hourahine, Ben; Huhn, William P; Jacquelin, Mathias; Jia, Weile; Keçeli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; Lu, Jianfeng; Moussa, Jonathan; Roman, Jose E; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Blum, Volker
Pubblicato in: 0010-4655, Numero 15, 2020, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2020.107459

Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

Autori: Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel
Pubblicato in: Physical Review B, Numero 102/19, 2020, ISSN 2469-9950
Editore: APS
DOI: 10.1103/physrevb.102.195138

Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor

Autori: S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara
Pubblicato in: Phys. Rev. Research, Numero 26431564, 2021, Pagina/e 043175, ISSN 2643-1564
Editore: American Physical Society
DOI: 10.1103/physrevresearch.3.043175

Anomalous screening in narrow-gap carbon nanotubes

Autori: G. Sesti, D. Varsano, E. Molinari, and M. Rontani
Pubblicato in: Phys. Rev. B 105, 195404 (2022), Numero 105, 2022, Pagina/e 195404, ISSN 2469-9950
Editore: APS
DOI: 10.1103/physrevb.105.195404

Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy

Autori: Dendzik, M.; Xian, R.; Perfetto, E.; Sangalli, D.; Kutnyakhov, D.; Dong, S.; Beaulieu, S.; Pincelli, T.; Pressacco, F.; Curcio, D.; Agustsson, S.; Heber, M.; Hauer, J.; Wurth, W.; Brenner, G.; Acremann, Y.; Hofmann, P.; Wolf, M.; Marini, A.; Stefanucci, G.; Rettig, L.; Ernstorfer, R.
Pubblicato in: Physical Review Letters, 125 (9), Numero 3, 2020, ISSN 1079-7114
Editore: APS Physics
DOI: 10.3929/ethz-b-000438694

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

Autori: Gong Chen, Arantzazu Mascaraque, Hongying Jia, Bernd Zimmermann, MacCallum Robertson, Roberto Lo Conte, Markus Hoffmann, Miguel Angel González Barrio, Haifeng Ding, Roland Wiesendanger, Enrique G. Michel, Stefan Blügel, Andreas K. Schmid, Kai Liu
Pubblicato in: Science Advances, Numero 6/33, 2020, Pagina/e eaba4924, ISSN 2375-2548
Editore: AAAS
DOI: 10.1126/sciadv.aba4924

Microscopic picture of paraelectric perovskites from structural prototypes

Autori: Michele Kotiuga; Samed Halilov; Boris Kozinsky; Marco Fornari; Nicola Marzari; Giovanni Pizzi
Pubblicato in: Physical Review Research, Numero 4, 2022, ISSN 2643-1564
Editore: APS
DOI: 10.1103/physrevresearch.4.l012042

Interference effects in one-dimensional moiré crystals

Autori: N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli
Pubblicato in: Carbon, Numero 00086223, 2021, Pagina/e 416-422, ISSN 0008-6223
Editore: Pergamon Press Ltd.
DOI: 10.1016/j.carbon.2021.10.028

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

Autori: Federico Grasselli, Lars Stixrude, Stefano Baroni
Pubblicato in: Nature Communications, Numero 11/1, 2020, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-020-17275-5

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Autori: Yulia G. Polynskaya; Irina V. Lebedeva; Andrey A. Knizhnik; Andrey M. Popov
Pubblicato in: Computational and Theoretical Chemistry, Numero 2210271X, 2022, ISSN 2210-271X
Editore: Elsevier BV
DOI: 10.1016/j.comptc.2022.113755

OSSCAR, an open platform for collaborative development of computational tools for education in science

Autori: D. Dua, T. J.Baird, S. Bonella, and G. Pizzi
Pubblicato in: Computer Physics Communications, Numero 00104655, 2022, Pagina/e 108546, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

Exciton-Phonon Interaction and Relaxation Times from First Principles

Autori: Hsiao-Yi Chen; Davide Sangalli; Marco Bernardi
Pubblicato in: Crossref, Numero 7, 2020, ISSN 1079-7114
Editore: APS
DOI: 10.1103/physrevlett.125.107401

Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers

Autori: Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik
Pubblicato in: Phys. Rev. Materials, Numero 24759953, 2022, Pagina/e 026001, ISSN 2475-9953
Editore: American Physical Society
DOI: 10.1103/physrevmaterials.6.026001

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

Autori: Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt, Leopold Talirz, Carl S. Adorf, Casper W. Andersen, Edward Ditler, Dou Du, Daniele Passerone, Berend Smit, Nicola Marzari, Giovanni Pizzi, Carlo A. Pignedoli
Pubblicato in: Computational Materials Science, Numero 188, 2021, Pagina/e 110165, ISSN 0927-0256
Editore: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

Invariance principles in the theory and computation of transport coefficients

Autori: Grasselli, Federico; Baroni, Stefano
Pubblicato in: The European Physical Journal. B, Numero 2, 2021, Pagina/e 160, ISSN 1434-6036
Editore: Springer Nature
DOI: 10.1140/epjb/s10051-021-00152-5

Heat transport in liquid water from first-principles and deep-neural-network simulations

Autori: Davide Tisi; Linfeng Zhang; Riccardo Bertossa; Han Wang; Roberto Car; Stefano Baroni
Pubblicato in: Phys. Rev. B, Numero 104, 2021, Pagina/e 224202, ISSN 2469-9969
Editore: APS
DOI: 10.1103/physrevb.104.224202

Narrowing of d bands of FeCo layers intercalated under graphene

Autori: D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti
Pubblicato in: Appl. Phys. Lett., Numero 00036951, 2021, ISSN 0003-6951
Editore: American Institute of Physics
DOI: 10.1063/5.0047266

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Autori: L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese
Pubblicato in: J. Chem. Phys., Numero 00219606, 2020, Pagina/e 194110, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0004792

Shear and Breathing Modes of Layered Materials

Autori: G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
Pubblicato in: ACS Nano, Numero 15, 8, 2021, Pagina/e 12509–12534, ISSN 1936-086X
Editore: ACS Publications
DOI: 10.1021/acsnano.0c10672

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

Autori: Hongying Jia; Bernd Zimmermann; Markus Hoffmann; Moritz Sallermann; Gustav Bihlmayer; Stefan Blügel
Pubblicato in: Physical review materials 4(9), 094407 (2020). doi:10.1103/PhysRevMaterials.4.094407, Numero 5, 2020, ISSN 2475-9953
Editore: APS
DOI: 10.1103/physrevmaterials.4.094407

Magneto-optical response of chromium trihalide monolayers: chemical trends

Autori: Alejandro Molina-Sánchez, Gonçalo Catarina, Davide Sangalli, Joaquín Fernández-Rossier
Pubblicato in: Journal of Materials Chemistry C, Numero 8/26, 2020, Pagina/e 8856-8863, ISSN 2050-7534
Editore: Royal Society of Chemistry
DOI: 10.1039/d0tc01322f

Real-space multiple scattering theory for superconductors with impurities

Autori: Tom G. Saunderson, Zsolt Győrgypál, James F. Annett, Gábor Csire, Balázs Újfalussy, Martin Gradhand
Pubblicato in: Physical Review B, Numero 102/24, 2020, ISSN 2469-9950
Editore: APS
DOI: 10.1103/physrevb.102.245106

Common workflows for computing material properties using different quantum engines

Autori: S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari & G. Pizzi
Pubblicato in: NPJ Computational Materials, Numero 20573960, 2021, Pagina/e 136, ISSN 2057-3960
Editore: Nature Research
DOI: 10.1038/s41524-021-00594-6

Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensionaltransition metal dichalcogenides

Autori: M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini
Pubblicato in: Phys. Rev. B, Numero 24699950, 2021, Pagina/e 155152, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.103.155152

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Autori: O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
Pubblicato in: Physical Review B, Numero 102, 035156, 2020, ISSN 2469-9969
Editore: APS
DOI: 10.1103/physrevb.102.035156

Localized electronic vacancy level and its effect on the properties of doped manganites.

Autori: Dilson Juan; Dilson Juan; Miguel Pruneda; V. Ferrari
Pubblicato in: Scientific Reports, Numero 25, 2021, Pagina/e 6706, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-021-85945-5

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase.

Autori: Stefano Ossicini; Ivan Marri; Michele Amato; Maurizia Palummo; Enric Canadell; Riccardo Rurali
Pubblicato in: Faraday Discussions, Numero 32, 2019, Pagina/e 217-239, ISSN 1364-5498
Editore: RSC Publishing
DOI: 10.1039/c9fd00085b

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

Autori: M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani
Pubblicato in: Nano Letters, Numero 22, 7, 2022, Pagina/e 2971–2977, ISSN 1530-6984
Editore: American Chemical Society
DOI: 10.1021/acs.nanolett.2c00162

Electronic-structure methods for materials design

Autori: N. Marzari, A. Ferretti, and C. Wolverton
Pubblicato in: Nature Materials, Numero 14761122, 2021, ISSN 1476-1122
Editore: Nature Publishing Group
DOI: 10.1038/s41563-021-01013-3

Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

Autori: D. Nabok, S. Blügel, and C. Friedrich
Pubblicato in: npj Computational Materials, Numero 20573960, 2021, Pagina/e 178, ISSN 2057-3960
Editore: Nature Research
DOI: 10.1038/s41524-021-00649-8

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Autori: Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
Pubblicato in: Scientific Data, Numero 7/1, 2020, ISSN 2052-4463
Editore: Springer Nature
DOI: 10.1038/s41597-020-00638-4

Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization

Autori: M. D'Alessandro; D. Sangalli
Pubblicato in: Crossref, Numero 6, 2020, ISSN 2469-9969
Editore: APS
DOI: 10.1103/physrevb.102.104437

Time-Dependent Screening Explains the Ultrafast Excitonic Signal Rise in 2D Semiconductors

Autori: Valerie Smejkal, Florian Libisch, Alejandro Molina-Sanchez, Chiara Trovatello, Ludger Wirtz, Andrea Marini
Pubblicato in: ACS Nano, Numero 15/1, 2021, Pagina/e 1179-1185, ISSN 1936-0851
Editore: American Chemical Society
DOI: 10.1021/acsnano.0c08173

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

Autori: Hinzen, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Blügel, Stefan
Pubblicato in: Frontiers in physics 8, 618142 (2021). doi:10.3389/fphy.2020.618142, Numero 8, 2021, ISSN 2296-424X
Editore: Frontiers Media SA
DOI: 10.3389/fphy.2020.618142

Materials Cloud, a platform for open computational science

Autori: Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V. Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P. Huber, Spyros Zoupanos, Carl S. Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A. Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C. Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Pubblicato in: Scientific Data, Numero 7/1, 2020, ISSN 2052-4463
Editore: Springer Nature
DOI: 10.1038/s41597-020-00637-5

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

Autori: Martin Uhrin, Sebastiaan P. Huber, Jusong Yu, Nicola Marzari, Giovanni Pizzi
Pubblicato in: Computational Materials Science, Numero 187, 2021, Pagina/e 110086, ISSN 0927-0256
Editore: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110086

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

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Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Autori: T. Chiarotti, N. Marzari, and A. Ferretti
Pubblicato in: Phys. Rev. Research, Numero 4, 2022, Pagina/e 013242, ISSN 2643-1564
Editore: APS
DOI: 10.1103/physrevresearch.4.013242

Multiscale modeling strategy to solve fullerene formation mystery

Autori: Andrey M. Popov; Irina V. Lebedeva; Sergey A. Vyrko; Nikolai A. Poklonski
Pubblicato in: Fullerenes Nanotubes and Carbon Nanostructures, Numero 15364046, 2021, Pagina/e 29, 10, 755 - 7662021, ISSN 1536-4046
Editore: Taylor & Francis
DOI: 10.1080/1536383x.2021.1900124

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure

Autori: Claudia Cardoso, Giulia Avvisati, Pierluigi Gargiani, Marco Sbroscia, Madan S. Jagadeesh, Carlo Mariani, Dario A. Leon, Daniele Varsano, Andrea Ferretti, Maria Grazia Betti
Pubblicato in: Physical Review Materials, Numero 5/1, 2021, ISSN 2475-9953
Editore: APS
DOI: 10.1103/physrevmaterials.5.014405

Frequency dependence in G W made simple using a multipole approximation

Autori: Dario A. Leon; Claudia Cardoso; Tommaso Chiarotti; Daniele Varsano; Elisa Molinari; Andrea Ferretti
Pubblicato in: Phys. Rev. B 104, Numero 11, 2021, Pagina/e 115157, ISSN 2469-9969
Editore: APS
DOI: 10.1103/physrevb.104.115157

Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

Autori: B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy
Pubblicato in: Phys. Rev. B, Numero 24699950, 2021, Pagina/e 235426, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.104.235426

Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

Autori: Daniele Cesarini, Andrea Bartolini, Andrea Borghesi, Carlo Cavazzoni, Mathieu Luisier, Luca Benini
Pubblicato in: IEEE Transactions on Parallel and Distributed Systems, Numero 31/11, 2020, Pagina/e 2696-2709, ISSN 1045-9219
Editore: Institute of Electrical and Electronics Engineers
DOI: 10.1109/TPDS.2020.3000418

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

Autori: F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari
Pubblicato in: Phys. Rev. Lett., Numero 128, 2022, Pagina/e 167401, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.128.167401

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

Autori: D. Sangalli
Pubblicato in: PHYSICAL REVIEW MATERIALS, Numero 5, 2021, Pagina/e 083803, ISSN 2475-9953
Editore: APS
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Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

Autori: R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck
Pubblicato in: 16th IEEE Nanotechnology Materials and Devices Conference, NMDC 2021Vancouver proceedings, 2021, ISBN 9781665418928
Editore: Institute of Electrical and Electronics Engineers Inc.
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Evidence of ideal excitonic insulator in bulk MoS2 under pressure

Autori: S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
Pubblicato in: PNAS, Numero PNAS March 30, 2021 118 (13) e2010110118, 2021, ISSN 1091-6490
Editore: National Academy of Sciences
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Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning

Autori: Federico Pittino, Pietro Bonfà, Andrea Bartolini, Fabio Affinito, Luca Benini, Carlo Cavazzoni
Pubblicato in: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '19, 2019, Pagina/e 1-9, ISBN 9781-450367707
Editore: ACM Press
DOI: 10.1145/3324989.3325720

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