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

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

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.

Publications

Electrosorption at metal surfaces from first principles

Auteurs: Nicolas G. Hörmann, Nicola Marzari, Karsten Reuter
Publié dans: npj Computational Materials, Numéro 6/1, 2020, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-020-00394-4

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Auteurs: 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
Publié dans: Advanced Energy Materials, Numéro 12, 2022, Page(s) 2102638, ISSN 1614-6832
Éditeur: Wiley-VCH Verlag
DOI: 10.1002/aenm.202102638

Validity of the on-site spin-orbit coupling approximation

Auteurs: R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
Publié dans: Phys. Rev. B, Numéro 24699950, 2021, Page(s) 195104, ISSN 2469-9950
Éditeur: APS
DOI: 10.1103/physrevb.104.195104

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

Auteurs: Shaidu, Y., Küçükbenli, E., Lot, R. et al.
Publié dans: npj Comput Mater, Numéro 20573960, 2021, Page(s) 52, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-021-00508-6

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

Auteurs: P. Pegolo, S. Baroni, and F. Grasselli
Publié dans: npj Computational Materials, Numéro 20573960, 2022, Page(s) 24, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-021-00693-4

Exploring the robust extrapolation of high-dimensional machine learning potentials

Auteurs: Claudio Zeni; Andrea Anelli; Aldo Glielmo; Kevin Rossi
Publié dans: Physical Review B, Numéro 105, 2022, Page(s) 165141, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/physrevb.105.165141

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

Auteurs: S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti
Publié dans: J. Chem. Theory Comput., Numéro 18, 2022, Page(s) 3703–3717, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c00048

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

Auteurs: C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi
Publié dans: npj Comput Mater, Numéro 8, 2022, Page(s) 139, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-022-00830-7

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

Auteurs: D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera
Publié dans: Phys. Rev. Materials, Numéro 6, 2022, Page(s) 034204, ISSN 2475-9953
Éditeur: APS
DOI: 10.1103/physrevmaterials.6.034204

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

Auteurs: J. Pilo, M. Pruneda, and N. C. Bristowe
Publié dans: Electron. Struct., Numéro 25161075, 2021, Page(s) 024001, ISSN 2516-1075
Éditeur: IOP publishing
DOI: 10.1088/2516-1075/abe6af

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

Auteurs: M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann
Publié dans: Front. Mater., Numéro 22968016, 2022, Page(s) 851458, ISSN 2296-8016
Éditeur: Frontiers Media S.A.
DOI: 10.3389/fmats.2022.851458

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

Auteurs: P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni
Publié dans: Solid-State Electronics, Numéro 194, 2022, Page(s) 108378, ISSN 0038-1101
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.sse.2022.108378

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

Auteurs: Dario A. Leon; Andrea Ferretti; Daniele Varsano; Elisa Molinari; Claudia Cardoso
Publié dans: Crossref, Numéro 24759953, 2022, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.48550/arxiv.2208.02688

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

Auteurs: Maurizia Palummo, Eduardo Berrios, Daniele Varsano, Giacomo Giorgi
Publié dans: ACS Energy Letters, Numéro 5/2, 2020, Page(s) 457-463, ISSN 2380-8195
Éditeur: ACS
DOI: 10.1021/acsenergylett.9b02593

Compact atomic descriptors enable accurate predictions via linear models

Auteurs: C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli
Publié dans: J. Chem. Phys. 154, 224112, Numéro 00219606, 2021, Page(s) 224112, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0052961

ELSI — An open infrastructure for electronic structure solvers

Auteurs: 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
Publié dans: 0010-4655, Numéro 15, 2020, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2020.107459

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

Auteurs: Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel
Publié dans: Physical Review B, Numéro 102/19, 2020, ISSN 2469-9950
Éditeur: APS
DOI: 10.1103/physrevb.102.195138

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

Auteurs: S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara
Publié dans: Phys. Rev. Research, Numéro 26431564, 2021, Page(s) 043175, ISSN 2643-1564
Éditeur: American Physical Society
DOI: 10.1103/physrevresearch.3.043175

Anomalous screening in narrow-gap carbon nanotubes

Auteurs: G. Sesti, D. Varsano, E. Molinari, and M. Rontani
Publié dans: Phys. Rev. B 105, 195404 (2022), Numéro 105, 2022, Page(s) 195404, ISSN 2469-9950
Éditeur: APS
DOI: 10.1103/physrevb.105.195404

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

Auteurs: 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.
Publié dans: Physical Review Letters, 125 (9), Numéro 3, 2020, ISSN 1079-7114
Éditeur: APS Physics
DOI: 10.3929/ethz-b-000438694

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

Auteurs: 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
Publié dans: Science Advances, Numéro 6/33, 2020, Page(s) eaba4924, ISSN 2375-2548
Éditeur: AAAS
DOI: 10.1126/sciadv.aba4924

Microscopic picture of paraelectric perovskites from structural prototypes

Auteurs: Michele Kotiuga; Samed Halilov; Boris Kozinsky; Marco Fornari; Nicola Marzari; Giovanni Pizzi
Publié dans: Physical Review Research, Numéro 4, 2022, ISSN 2643-1564
Éditeur: APS
DOI: 10.1103/physrevresearch.4.l012042

Interference effects in one-dimensional moiré crystals

Auteurs: N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli
Publié dans: Carbon, Numéro 00086223, 2021, Page(s) 416-422, ISSN 0008-6223
Éditeur: 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

Auteurs: Federico Grasselli, Lars Stixrude, Stefano Baroni
Publié dans: Nature Communications, Numéro 11/1, 2020, ISSN 2041-1723
Éditeur: 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

Auteurs: Yulia G. Polynskaya; Irina V. Lebedeva; Andrey A. Knizhnik; Andrey M. Popov
Publié dans: Computational and Theoretical Chemistry, Numéro 2210271X, 2022, ISSN 2210-271X
Éditeur: Elsevier BV
DOI: 10.1016/j.comptc.2022.113755

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

Auteurs: D. Dua, T. J.Baird, S. Bonella, and G. Pizzi
Publié dans: Computer Physics Communications, Numéro 00104655, 2022, Page(s) 108546, ISSN 0010-4655
Éditeur: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

Exciton-Phonon Interaction and Relaxation Times from First Principles

Auteurs: Hsiao-Yi Chen; Davide Sangalli; Marco Bernardi
Publié dans: Crossref, Numéro 7, 2020, ISSN 1079-7114
Éditeur: APS
DOI: 10.1103/physrevlett.125.107401

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

Auteurs: Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik
Publié dans: Phys. Rev. Materials, Numéro 24759953, 2022, Page(s) 026001, ISSN 2475-9953
Éditeur: American Physical Society
DOI: 10.1103/physrevmaterials.6.026001

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

Auteurs: 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
Publié dans: Computational Materials Science, Numéro 188, 2021, Page(s) 110165, ISSN 0927-0256
Éditeur: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

Invariance principles in the theory and computation of transport coefficients

Auteurs: Grasselli, Federico; Baroni, Stefano
Publié dans: The European Physical Journal. B, Numéro 2, 2021, Page(s) 160, ISSN 1434-6036
Éditeur: Springer Nature
DOI: 10.1140/epjb/s10051-021-00152-5

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

Auteurs: Davide Tisi; Linfeng Zhang; Riccardo Bertossa; Han Wang; Roberto Car; Stefano Baroni
Publié dans: Phys. Rev. B, Numéro 104, 2021, Page(s) 224202, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/physrevb.104.224202

Narrowing of d bands of FeCo layers intercalated under graphene

Auteurs: D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti
Publié dans: Appl. Phys. Lett., Numéro 00036951, 2021, ISSN 0003-6951
Éditeur: American Institute of Physics
DOI: 10.1063/5.0047266

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

Auteurs: 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
Publié dans: J. Chem. Phys., Numéro 00219606, 2020, Page(s) 194110, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0004792

Shear and Breathing Modes of Layered Materials

Auteurs: G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
Publié dans: ACS Nano, Numéro 15, 8, 2021, Page(s) 12509–12534, ISSN 1936-086X
Éditeur: ACS Publications
DOI: 10.1021/acsnano.0c10672

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

Auteurs: Hongying Jia; Bernd Zimmermann; Markus Hoffmann; Moritz Sallermann; Gustav Bihlmayer; Stefan Blügel
Publié dans: Physical review materials 4(9), 094407 (2020). doi:10.1103/PhysRevMaterials.4.094407, Numéro 5, 2020, ISSN 2475-9953
Éditeur: APS
DOI: 10.1103/physrevmaterials.4.094407

Magneto-optical response of chromium trihalide monolayers: chemical trends

Auteurs: Alejandro Molina-Sánchez, Gonçalo Catarina, Davide Sangalli, Joaquín Fernández-Rossier
Publié dans: Journal of Materials Chemistry C, Numéro 8/26, 2020, Page(s) 8856-8863, ISSN 2050-7534
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0tc01322f

Real-space multiple scattering theory for superconductors with impurities

Auteurs: Tom G. Saunderson, Zsolt Győrgypál, James F. Annett, Gábor Csire, Balázs Újfalussy, Martin Gradhand
Publié dans: Physical Review B, Numéro 102/24, 2020, ISSN 2469-9950
Éditeur: APS
DOI: 10.1103/physrevb.102.245106

Common workflows for computing material properties using different quantum engines

Auteurs: 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
Publié dans: NPJ Computational Materials, Numéro 20573960, 2021, Page(s) 136, ISSN 2057-3960
Éditeur: 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

Auteurs: M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini
Publié dans: Phys. Rev. B, Numéro 24699950, 2021, Page(s) 155152, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.103.155152

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

Auteurs: O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
Publié dans: Physical Review B, Numéro 102, 035156, 2020, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/physrevb.102.035156

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

Auteurs: Dilson Juan; Dilson Juan; Miguel Pruneda; V. Ferrari
Publié dans: Scientific Reports, Numéro 25, 2021, Page(s) 6706, ISSN 2045-2322
Éditeur: 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.

Auteurs: Stefano Ossicini; Ivan Marri; Michele Amato; Maurizia Palummo; Enric Canadell; Riccardo Rurali
Publié dans: Faraday Discussions, Numéro 32, 2019, Page(s) 217-239, ISSN 1364-5498
Éditeur: RSC Publishing
DOI: 10.1039/c9fd00085b

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

Auteurs: 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
Publié dans: Nano Letters, Numéro 22, 7, 2022, Page(s) 2971–2977, ISSN 1530-6984
Éditeur: American Chemical Society
DOI: 10.1021/acs.nanolett.2c00162

Electronic-structure methods for materials design

Auteurs: N. Marzari, A. Ferretti, and C. Wolverton
Publié dans: Nature Materials, Numéro 14761122, 2021, ISSN 1476-1122
Éditeur: 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

Auteurs: D. Nabok, S. Blügel, and C. Friedrich
Publié dans: npj Computational Materials, Numéro 20573960, 2021, Page(s) 178, ISSN 2057-3960
Éditeur: Nature Research
DOI: 10.1038/s41524-021-00649-8

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

Auteurs: 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
Publié dans: Scientific Data, Numéro 7/1, 2020, ISSN 2052-4463
Éditeur: 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

Auteurs: M. D'Alessandro; D. Sangalli
Publié dans: Crossref, Numéro 6, 2020, ISSN 2469-9969
Éditeur: APS
DOI: 10.1103/physrevb.102.104437

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

Auteurs: Valerie Smejkal, Florian Libisch, Alejandro Molina-Sanchez, Chiara Trovatello, Ludger Wirtz, Andrea Marini
Publié dans: ACS Nano, Numéro 15/1, 2021, Page(s) 1179-1185, ISSN 1936-0851
Éditeur: American Chemical Society
DOI: 10.1021/acsnano.0c08173

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

Auteurs: Hinzen, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Blügel, Stefan
Publié dans: Frontiers in physics 8, 618142 (2021). doi:10.3389/fphy.2020.618142, Numéro 8, 2021, ISSN 2296-424X
Éditeur: Frontiers Media SA
DOI: 10.3389/fphy.2020.618142

Materials Cloud, a platform for open computational science

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

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Valley-Engineering Mobilities in Two-Dimensional Materials

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

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Magnetic properties of {M$_4$} coordination clusters with different magnetic cores (M=Co, Mn)

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Exciton-phonon interaction calls for a revision of the “exciton” concept

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Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective

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Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function

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Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting

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Proximity effect in a superconductor–topological insulator heterostructure based on first principles

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Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

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Topology, Oxidation States, and Charge Transport in Ionic Conductors

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Tuning the topological band gap of bismuthene with silicon-based substrates

Auteurs: N. Wittemeier, P. Ordejón, and Z. Zanolli
Publié dans: J. Phys. Mater., Numéro 25157639, 2022, Page(s) 035002, ISSN 2515-7639
Éditeur: IOP Publishing
DOI: 10.1088/2515-7639/ac84ad

OPTIMADE, an API for exchanging materials data

Auteurs: Andersen, Casper W.; Armiento, Rickard; Blokhin, Evgeny; Conduit, Gareth J.; Dwaraknath, Shyam; Evans, Matthew L.; Fekete, Ádám; Gopakumar, Abhijith; Gražulis, Saulius; Merkys, Andrius; Mohamed, Fawzi; Oses, Corey; Pizzi, Giovanni; Rignanese, Gian-Marco; Scheidgen, Markus; Talirz, Leopold; Toher, Cormac; Winston, Donald; Aversa, Rossella; Choudhary, Kamal; Colinet, Pauline; Curtarolo, Stefano;
Publié dans: Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021), Numéro 36, 2021, Page(s) 1-10, ISSN 2052-4463
Éditeur: Springer Nature
DOI: 10.1038/s41597-021-00974-z

Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

Auteurs: R. Kobayashi, T.P.M. Goumans, N. Ole Carstensen, T. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, and M. Bercx
Publié dans: J. Phys.: Condens. Matter, Numéro 09538984, 2021, Page(s) 485401, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1021/acs.jchemed.1c00655

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

Auteurs: T. Chiarotti, N. Marzari, and A. Ferretti
Publié dans: Phys. Rev. Research, Numéro 4, 2022, Page(s) 013242, ISSN 2643-1564
Éditeur: APS
DOI: 10.1103/physrevresearch.4.013242

Multiscale modeling strategy to solve fullerene formation mystery

Auteurs: Andrey M. Popov; Irina V. Lebedeva; Sergey A. Vyrko; Nikolai A. Poklonski
Publié dans: Fullerenes Nanotubes and Carbon Nanostructures, Numéro 15364046, 2021, Page(s) 29, 10, 755 - 7662021, ISSN 1536-4046
Éditeur: Taylor & Francis
DOI: 10.1080/1536383x.2021.1900124

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

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

Frequency dependence in G W made simple using a multipole approximation

Auteurs: Dario A. Leon; Claudia Cardoso; Tommaso Chiarotti; Daniele Varsano; Elisa Molinari; Andrea Ferretti
Publié dans: Phys. Rev. B 104, Numéro 11, 2021, Page(s) 115157, ISSN 2469-9969
Éditeur: APS
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Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

Auteurs: B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy
Publié dans: Phys. Rev. B, Numéro 24699950, 2021, Page(s) 235426, ISSN 2469-9950
Éditeur: American Physical Society
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Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

Auteurs: Daniele Cesarini, Andrea Bartolini, Andrea Borghesi, Carlo Cavazzoni, Mathieu Luisier, Luca Benini
Publié dans: IEEE Transactions on Parallel and Distributed Systems, Numéro 31/11, 2020, Page(s) 2696-2709, ISSN 1045-9219
Éditeur: Institute of Electrical and Electronics Engineers
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Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

Auteurs: F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari
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Éditeur: American Physical Society
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Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

Auteurs: D. Sangalli
Publié dans: PHYSICAL REVIEW MATERIALS, Numéro 5, 2021, Page(s) 083803, ISSN 2475-9953
Éditeur: APS
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Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

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

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

Auteurs: Federico Pittino, Pietro Bonfà, Andrea Bartolini, Fabio Affinito, Luca Benini, Carlo Cavazzoni
Publié dans: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '19, 2019, Page(s) 1-9, ISBN 9781-450367707
Éditeur: ACM Press
DOI: 10.1145/3324989.3325720

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