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

Resultado final

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.

Publicaciones

Electrosorption at metal surfaces from first principles

Autores: Nicolas G. Hörmann, Nicola Marzari, Karsten Reuter
Publicado en: npj Computational Materials, Edición 6/1, 2020, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-020-00394-4

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Autores: 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
Publicado en: Advanced Energy Materials, Edición 12, 2022, Página(s) 2102638, ISSN 1614-6832
Editor: Wiley-VCH Verlag
DOI: 10.1002/aenm.202102638

Validity of the on-site spin-orbit coupling approximation

Autores: R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
Publicado en: Phys. Rev. B, Edición 24699950, 2021, Página(s) 195104, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.104.195104

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

Autores: Shaidu, Y., Küçükbenli, E., Lot, R. et al.
Publicado en: npj Comput Mater, Edición 20573960, 2021, Página(s) 52, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-021-00508-6

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

Autores: P. Pegolo, S. Baroni, and F. Grasselli
Publicado en: npj Computational Materials, Edición 20573960, 2022, Página(s) 24, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-021-00693-4

Exploring the robust extrapolation of high-dimensional machine learning potentials

Autores: Claudio Zeni; Andrea Anelli; Aldo Glielmo; Kevin Rossi
Publicado en: Physical Review B, Edición 105, 2022, Página(s) 165141, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.105.165141

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

Autores: S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti
Publicado en: J. Chem. Theory Comput., Edición 18, 2022, Página(s) 3703–3717, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00048

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

Autores: C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi
Publicado en: npj Comput Mater, Edición 8, 2022, Página(s) 139, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-022-00830-7

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

Autores: D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera
Publicado en: Phys. Rev. Materials, Edición 6, 2022, Página(s) 034204, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.6.034204

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

Autores: J. Pilo, M. Pruneda, and N. C. Bristowe
Publicado en: Electron. Struct., Edición 25161075, 2021, Página(s) 024001, ISSN 2516-1075
Editor: IOP publishing
DOI: 10.1088/2516-1075/abe6af

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

Autores: M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann
Publicado en: Front. Mater., Edición 22968016, 2022, Página(s) 851458, ISSN 2296-8016
Editor: Frontiers Media S.A.
DOI: 10.3389/fmats.2022.851458

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

Autores: P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni
Publicado en: Solid-State Electronics, Edición 194, 2022, Página(s) 108378, ISSN 0038-1101
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.sse.2022.108378

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

Autores: Dario A. Leon; Andrea Ferretti; Daniele Varsano; Elisa Molinari; Claudia Cardoso
Publicado en: Crossref, Edición 24759953, 2022, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.48550/arxiv.2208.02688

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

Autores: Maurizia Palummo, Eduardo Berrios, Daniele Varsano, Giacomo Giorgi
Publicado en: ACS Energy Letters, Edición 5/2, 2020, Página(s) 457-463, ISSN 2380-8195
Editor: ACS
DOI: 10.1021/acsenergylett.9b02593

Compact atomic descriptors enable accurate predictions via linear models

Autores: C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli
Publicado en: J. Chem. Phys. 154, 224112, Edición 00219606, 2021, Página(s) 224112, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0052961

ELSI — An open infrastructure for electronic structure solvers

Autores: 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
Publicado en: 0010-4655, Edición 15, 2020, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2020.107459

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

Autores: Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel
Publicado en: Physical Review B, Edición 102/19, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.195138

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

Autores: S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara
Publicado en: Phys. Rev. Research, Edición 26431564, 2021, Página(s) 043175, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.1103/physrevresearch.3.043175

Anomalous screening in narrow-gap carbon nanotubes

Autores: G. Sesti, D. Varsano, E. Molinari, and M. Rontani
Publicado en: Phys. Rev. B 105, 195404 (2022), Edición 105, 2022, Página(s) 195404, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.105.195404

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

Autores: 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.
Publicado en: Physical Review Letters, 125 (9), Edición 3, 2020, ISSN 1079-7114
Editor: APS Physics
DOI: 10.3929/ethz-b-000438694

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

Autores: 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
Publicado en: Science Advances, Edición 6/33, 2020, Página(s) eaba4924, ISSN 2375-2548
Editor: AAAS
DOI: 10.1126/sciadv.aba4924

Microscopic picture of paraelectric perovskites from structural prototypes

Autores: Michele Kotiuga; Samed Halilov; Boris Kozinsky; Marco Fornari; Nicola Marzari; Giovanni Pizzi
Publicado en: Physical Review Research, Edición 4, 2022, ISSN 2643-1564
Editor: APS
DOI: 10.1103/physrevresearch.4.l012042

Interference effects in one-dimensional moiré crystals

Autores: N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli
Publicado en: Carbon, Edición 00086223, 2021, Página(s) 416-422, ISSN 0008-6223
Editor: 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

Autores: Federico Grasselli, Lars Stixrude, Stefano Baroni
Publicado en: Nature Communications, Edición 11/1, 2020, ISSN 2041-1723
Editor: 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

Autores: Yulia G. Polynskaya; Irina V. Lebedeva; Andrey A. Knizhnik; Andrey M. Popov
Publicado en: Computational and Theoretical Chemistry, Edición 2210271X, 2022, ISSN 2210-271X
Editor: Elsevier BV
DOI: 10.1016/j.comptc.2022.113755

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

Autores: D. Dua, T. J.Baird, S. Bonella, and G. Pizzi
Publicado en: Computer Physics Communications, Edición 00104655, 2022, Página(s) 108546, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108546

Exciton-Phonon Interaction and Relaxation Times from First Principles

Autores: Hsiao-Yi Chen; Davide Sangalli; Marco Bernardi
Publicado en: Crossref, Edición 7, 2020, ISSN 1079-7114
Editor: APS
DOI: 10.1103/physrevlett.125.107401

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

Autores: Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik
Publicado en: Phys. Rev. Materials, Edición 24759953, 2022, Página(s) 026001, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.1103/physrevmaterials.6.026001

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

Autores: 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
Publicado en: Computational Materials Science, Edición 188, 2021, Página(s) 110165, ISSN 0927-0256
Editor: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

Invariance principles in the theory and computation of transport coefficients

Autores: Grasselli, Federico; Baroni, Stefano
Publicado en: The European Physical Journal. B, Edición 2, 2021, Página(s) 160, ISSN 1434-6036
Editor: Springer Nature
DOI: 10.1140/epjb/s10051-021-00152-5

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

Autores: Davide Tisi; Linfeng Zhang; Riccardo Bertossa; Han Wang; Roberto Car; Stefano Baroni
Publicado en: Phys. Rev. B, Edición 104, 2021, Página(s) 224202, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.104.224202

Narrowing of d bands of FeCo layers intercalated under graphene

Autores: D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti
Publicado en: Appl. Phys. Lett., Edición 00036951, 2021, ISSN 0003-6951
Editor: American Institute of Physics
DOI: 10.1063/5.0047266

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

Autores: 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
Publicado en: J. Chem. Phys., Edición 00219606, 2020, Página(s) 194110, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0004792

Shear and Breathing Modes of Layered Materials

Autores: G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
Publicado en: ACS Nano, Edición 15, 8, 2021, Página(s) 12509–12534, ISSN 1936-086X
Editor: ACS Publications
DOI: 10.1021/acsnano.0c10672

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

Autores: Hongying Jia; Bernd Zimmermann; Markus Hoffmann; Moritz Sallermann; Gustav Bihlmayer; Stefan Blügel
Publicado en: Physical review materials 4(9), 094407 (2020). doi:10.1103/PhysRevMaterials.4.094407, Edición 5, 2020, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.4.094407

Magneto-optical response of chromium trihalide monolayers: chemical trends

Autores: Alejandro Molina-Sánchez, Gonçalo Catarina, Davide Sangalli, Joaquín Fernández-Rossier
Publicado en: Journal of Materials Chemistry C, Edición 8/26, 2020, Página(s) 8856-8863, ISSN 2050-7534
Editor: Royal Society of Chemistry
DOI: 10.1039/d0tc01322f

Real-space multiple scattering theory for superconductors with impurities

Autores: Tom G. Saunderson, Zsolt Győrgypál, James F. Annett, Gábor Csire, Balázs Újfalussy, Martin Gradhand
Publicado en: Physical Review B, Edición 102/24, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.245106

Common workflows for computing material properties using different quantum engines

Autores: 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
Publicado en: NPJ Computational Materials, Edición 20573960, 2021, Página(s) 136, ISSN 2057-3960
Editor: 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

Autores: M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini
Publicado en: Phys. Rev. B, Edición 24699950, 2021, Página(s) 155152, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.103.155152

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

Autores: O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
Publicado en: Physical Review B, Edición 102, 035156, 2020, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.102.035156

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

Autores: Dilson Juan; Dilson Juan; Miguel Pruneda; V. Ferrari
Publicado en: Scientific Reports, Edición 25, 2021, Página(s) 6706, ISSN 2045-2322
Editor: 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.

Autores: Stefano Ossicini; Ivan Marri; Michele Amato; Maurizia Palummo; Enric Canadell; Riccardo Rurali
Publicado en: Faraday Discussions, Edición 32, 2019, Página(s) 217-239, ISSN 1364-5498
Editor: RSC Publishing
DOI: 10.1039/c9fd00085b

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

Autores: 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
Publicado en: Nano Letters, Edición 22, 7, 2022, Página(s) 2971–2977, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.2c00162

Electronic-structure methods for materials design

Autores: N. Marzari, A. Ferretti, and C. Wolverton
Publicado en: Nature Materials, Edición 14761122, 2021, ISSN 1476-1122
Editor: 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

Autores: D. Nabok, S. Blügel, and C. Friedrich
Publicado en: npj Computational Materials, Edición 20573960, 2021, Página(s) 178, ISSN 2057-3960
Editor: Nature Research
DOI: 10.1038/s41524-021-00649-8

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

Autores: 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
Publicado en: Scientific Data, Edición 7/1, 2020, ISSN 2052-4463
Editor: 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

Autores: M. D'Alessandro; D. Sangalli
Publicado en: Crossref, Edición 6, 2020, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.102.104437

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

Autores: Valerie Smejkal, Florian Libisch, Alejandro Molina-Sanchez, Chiara Trovatello, Ludger Wirtz, Andrea Marini
Publicado en: ACS Nano, Edición 15/1, 2021, Página(s) 1179-1185, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.0c08173

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

Autores: Hinzen, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Blügel, Stefan
Publicado en: Frontiers in physics 8, 618142 (2021). doi:10.3389/fphy.2020.618142, Edición 8, 2021, ISSN 2296-424X
Editor: Frontiers Media SA
DOI: 10.3389/fphy.2020.618142

Materials Cloud, a platform for open computational science

Autores: 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
Publicado en: Scientific Data, Edición 7/1, 2020, ISSN 2052-4463
Editor: 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

Autores: Martin Uhrin, Sebastiaan P. Huber, Jusong Yu, Nicola Marzari, Giovanni Pizzi
Publicado en: Computational Materials Science, Edición 187, 2021, Página(s) 110086, ISSN 0927-0256
Editor: 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

Autores: I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini
Publicado en: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9084
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp04013d

Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

Autores: T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand
Publicado en: Phys. Rev. B, Edición 105, 2022, Página(s) 014424, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.105.014424

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy

Autores: Nicola Cavani, Marzio De Corato, Alice Ruini, Deborah Prezzi, Elisa Molinari, Alberto Lodi Rizzini, Agnese Rosi, Roberto Biagi, Valdis Corradini, Xiao-Ye Wang, Xinliang Feng, Akimitsu Narita, Klaus Müllen, Valentina De Renzi
Publicado en: Nanoscale, Edición 12/38, 2020, Página(s) 19681-19688, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/d0nr05763k

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

Autores: C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
Publicado en: Phys. Rev. B, Edición 105, 2022, Página(s) 165109, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.105.165109

Excitonic effects in graphene-like C3N

Autores: M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
Publicado en: Phys. Rev. Materials, Edición 24759953, 2021, Página(s) 034009, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.1103/physrevmaterials.6.034009

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

Autores: A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik
Publicado en: Phys. Rev. B, Edición 104, 2021, Página(s) 075444, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.104.075444

Self-consistent screening enhances the stability of the nonequilibrium excitonic insulator phase

Autores: E. Perfetto, A. Marini, G. Stefanucci
Publicado en: Physical Review B, Edición 102/8, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.085203

Merging of superfluid helium nanodroplets with vortices

Autores: J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi
Publicado en: Phys. Rev. B, Edición 105, 2022, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.105.024511

Unsupervised Learning Methods for Molecular Simulation Data

Autores: A. Glielmo, B. E. Husic, A. Rodriguez, C. Clementi, F. Noé, and A. Laio
Publicado en: Chem. Rev., Edición 00092665, 2021, Página(s) 9722–9758, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01195

Ranking the information content of distance measures

Autores: Aldo Glielmo; Claudio Zeni; Bingqing Cheng; Gábor Csányi; Alessandro Laio
Publicado en: PNAS Nexus, 2022, ISSN 2752-6542
Editor: Oxford University Press
DOI: 10.1093/pnasnexus/pgac039

Unraveling heat transport and dissipation in suspended MoSe$_2$ crystals from bulk to monolayer

Autores: Reig, D. Saleta; Varghese, S.; Farris, R.; Block, A.; Mehew, J. D.; Hellman, O.; Woźniak, P.; Sledzinska, M.; Sachat, A. El; Chávez-Ángel, E.; Valenzuela, S. O.; Van Hulst, N. F.; Ordejón, P.; Zanolli, Z.; Torres, C. M. Sotomayor; Verstraete, M. J.; Tielrooij, K. J.
Publicado en: Advanced Materials, Edición 34, 2022, ISSN 0935-9648
Editor: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202108352

Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application

Autores: M. G. Pala, P. Giannozzi, D. Esseni
Publicado en: Physical Review B, Edición 102/4, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.045410

Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES

Autores: E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Publicado en: Physical Review Materials, Edición 3/12, 2019, ISSN 2475-9953
Editor: APS
DOI: 10.1103/PhysRevMaterials.3.124601

Oxidation States, Thouless’ Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Autores: Paolo Pegolo, Federico Grasselli, Stefano Baroni
Publicado en: Physical Review X, Edición 10/4, 2020, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.10.041031

Thermal Evolution of Uranus with a Frozen Interior

Autores: L. Stixrude, S. Baroni, and F. Grasselli
Publicado en: Planet. Sci. J. 2 222, 2020, ISSN 2632-3338
Editor: IOP Publishing
DOI: 10.3847/psj/ac2a47

Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers

Autores: Pedro Miguel M. C. de Melo, Zeila Zanolli, Matthieu J. Verstraete
Publicado en: Advanced Quantum Technologies, 2021, Página(s) 2000118, ISSN 2511-9044
Editor: Wiley
DOI: 10.1002/qute.202000118

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

Autores: Frederico Pressacco; Sangalli D; Uhlíř; Kutnyakhov D; Arregi Ja; Steinn Ymir Agustsson; Brenner G; Harald Redlin; Michael Heber; Vasilyev D; Jure Demsar; Schönhense G; Gatti M; Marini A; Wilfried Wurth; Sirotti F
Publicado en: Nature Communications, Edición 12, 2021, Página(s) 5088, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-25347-3

Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid 4 He nanodroplets

Autores: Martí Pi; José María Escartín; Francesco Ancilotto; Manuel Barranco
Publicado en: Physical Review B, Edición 104, 2021, ISSN 2469-9969
Editor: American Physical Society
DOI: 10.1103/physrevb.104.094509

Multiple exciton generation in isolated and interacting silicon nanocrystals

Autores: Ivan Marri; Stefano Ossicini
Publicado en: Nanoscale, Edición 25, 2021, Página(s) 12119, ISSN 2040-3372
Editor: RSC
DOI: 10.1039/d1nr01747k

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

Autores: Maurizia Palummo, Daniele Varsano, Eduardo Berríos, Koichi Yamashita, Giacomo Giorgi
Publicado en: Energies, Edición 13/14, 2020, Página(s) 3516, ISSN 1996-1073
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en13143516

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

Autores: Bogdan Guster, Miguel Pruneda, Pablo Ordejón, Enric Canadell, Jean-Paul Pouget
Publicado en: Physical Review Materials, Edición 3/5, 2019, ISSN 2475-9953
Editor: American Physical Society
DOI: 10.1103/PhysRevMaterials.3.055001

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

Autores: Riccardo Bertossa, Federico Grasselli, Loris Ercole, Stefano Baroni
Publicado en: Physical Review Letters, Edición 122/25, 2019, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.122.255901

Topological quantization and gauge invariance of charge transport in liquid insulators

Autores: Federico Grasselli, Stefano Baroni
Publicado en: Nature Physics, Edición 15/9, 2019, Página(s) 967-972, ISSN 1745-2473
Editor: Nature Publishing Group
DOI: 10.1038/s41567-019-0562-0

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

Autores: Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio, Stefano Baroni
Publicado en: Nature Communications, Edición 10/1, 2019, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-019-11572-4

Many-body perturbation theory calculations using the yambo code

Autores: 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
Publicado en: Journal of Physics: Condensed Matter, Edición 31/32, 2019, Página(s) 325902, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-648X/ab15d0

Precision and efficiency in solid-state pseudopotential calculations

Autores: Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari
Publicado en: npj Computational Materials, Edición 4/1, 2018, ISSN 2057-3960
Editor: Springer Nature
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

Autores: Mohammadreza Hosseini, Danny E. P. Vanpoucke, Paolo Giannozzi, Masoud Berahman, Nasser Hadipour
Publicado en: RSC Advances, Edición 10/8, 2020, Página(s) 4786-4794, ISSN 2046-2069
Editor: Royal Society of Chemistry
DOI: 10.1039/c9ra09196c

Software for quantum simulations of tomorrow

Autores: Giannozzi, Paolo
Publicado en: Il Nuovo Saggiatore, vol. 35, anno 2019, no. 5-6, Edición 2, 2019, ISSN 0393-4578
Editor: Il Nuovo Saggiatore

A monolayer transition-metal dichalcogenide as a topological excitonic insulator

Autores: Daniele Varsano, Maurizia Palummo, Elisa Molinari, Massimo Rontani
Publicado en: Nature Nanotechnology, 2020, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1038/s41565-020-0650-4

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

Autores: Michael O. Atambo, Daniele Varsano, Andrea Ferretti, S. Samaneh Ataei, Marilia J. Caldas, Elisa Molinari, Annabella Selloni
Publicado en: Physical Review Materials, Edición 3/4, 2019, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.3.045401

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

Autores: Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio, Oliviero Andreussi, Alfredo Pasquarello, Nicola Marzari
Publicado en: npj Computational Materials, Edición 5/1, 2019, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-019-0238-4

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

Autores: 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
Publicado en: Nano Letters, Edición 19/5, 2019, Página(s) 3027-3032, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.9b00268

Reproducibility in G 0 W 0

Autores: 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
Publicado en: Computer Physics Communications, 2020, Página(s) 107242, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2020.107242

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

Autores: Ramón Cuadrado, Miguel Pruneda
Publicado en: Nanomaterials, Edición 9/12, 2019, Página(s) 1764, ISSN 2079-4991
Editor: MDPI
DOI: 10.3390/nano9121764

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

Autores: Hongying Jia, Bernd Zimmermann, Gregor Michalicek, Gustav Bihlmayer, Stefan Blügel
Publicado en: Physical Review Materials, Edición 4/2, 2020, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.4.024405

Q uantum ESPRESSO toward the exascale

Autores: 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
Publicado en: The Journal of Chemical Physics, Edición 152/15, 2020, Página(s) 154105, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0005082

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

Autores: Manfred Ersfeld, Frank Volmer, Pedro Miguel M. C. de Melo, Robin de Winter, Maximilian Heithoff, Zeila Zanolli, Christoph Stampfer, Matthieu J. Verstraete, Bernd Beschoten
Publicado en: Nano Letters, Edición 19/6, 2019, Página(s) 4083-4090, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.9b01485

Valley-Engineering Mobilities in Two-Dimensional Materials

Autores: Thibault Sohier, Marco Gibertini, Davide Campi, Giovanni Pizzi, Nicola Marzari
Publicado en: Nano Letters, Edición 19/6, 2019, Página(s) 3723-3729, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.9b00865

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

Autores: 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
Publicado en: ACS Nano, Edición 13/6, 2019, Página(s) 7050-7061, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.1021/acsnano.9b02234

Automated high-throughput Wannierisation

Autores: Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Publicado en: npj Computational Materials, Edición 6/1, 2020, ISSN 2057-3960
Editor: Springer Nature
DOI: 10.1038/s41524-020-0312-y

Intrinsic edge excitons in two-dimensional MoS 2

Autores: Pino D'Amico, Marco Gibertini, Deborah Prezzi, Daniele Varsano, Andrea Ferretti, Nicola Marzari, Elisa Molinari
Publicado en: Physical Review B, Edición 101/16, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.101.161410

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

Autores: Antimo Marrazzo, Nicola Marzari, Marco Gibertini
Publicado en: Physical Review Research, Edición 2/1, 2020, ISSN 2643-1564
Editor: APS
DOI: 10.1103/physrevresearch.2.012063

S iesta : Recent developments and applications

Autores: 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
Publicado en: The Journal of Chemical Physics, Edición 152/20, 2020, Página(s) 204108, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0005077

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

Autores: Ivan Carnimeo, Stefano Baroni, Paolo Giannozzi
Publicado en: Electronic Structure, Edición 1/1, 2019, Página(s) 015009, ISSN 2516-1075
Editor: IOP Science
DOI: 10.1088/2516-1075/aaf7d4

The CECAM electronic structure library and the modular software development paradigm

Autores: 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,
Publicado en: The Journal of Chemical Physics, Edición 153/2, 2020, Página(s) 024117, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0012901

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

Autores: Achilli, Simona; Besson, Claire; He, Xu; Ordejòn, Pablo; Meyer, Carola; Zanolli, Zeila
Publicado en: Phys. Chem. Chem. Phys., Edición 24, 2022, Página(s) 3780-3787, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d1cp03904k

Evidence for equilibrium exciton condensation in monolayer WTe2

Autores: B. Sun, W. Zhao, T. Palomaki, Z. Fei, E. Runburg , P. Malinowski, X. Huang, J. Cenker, Y-T. Cui, J. Chu, X. Xu , S. Ataei, D. Varsano, M. Palummo, E. Molinari, M. Rontani and D. H. Cobden
Publicado en: Nature Physics, Edición 18, 2022, Página(s) 94–99, ISSN 1745-2481
Editor: Springer nature
DOI: 10.1038/s41567-021-01427-5

SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series

Autores: L. Ercole, R. Bertossa, S. Bisacchi, and S. Baroni
Publicado en: Computer Physics Communications, Edición 00104655, 2022, Página(s) 108470, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108470

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

Autores: F. Paleari and A. Marini
Publicado en: Phys. Rev. B 106, 125403, Edición 24699950, 2022, Página(s) 125403, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.106.125403

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

Autores: A. Marini, E. Perfetto, and G. Stefanucci
Publicado en: Journal of Electron Spectroscopy and Related Phenomena, Edición 257, 2022, Página(s) 147189, ISSN 0368-2048
Editor: Elsevier BV
DOI: 10.1016/j.elspec.2022.147189

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

Autores: G. La Penna, D. Tiana, and P. Giannozzi
Publicado en: Molecules, Edición 14203049, 2021, Página(s) 131, ISSN 1420-3049
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26134044

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

Autores: A. Pezo, Z. Zanolli, N. Wittemeier, P. Ordejon, A. Fazzio, S. Roche, and J. H. Garcia
Publicado en: 2D Mater. 9 015008, Edición 20531583, 2021, Página(s) 015008, ISSN 2053-1583
Editor: IOP Publishing
DOI: 10.1088/2053-1583/ac3378

QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles

Autores: A. Marcolongo, R. Bertossa, D. Tisi, and S. Baroni
Publicado en: Computer Physics Communications, Edición 00104655, 2021, Página(s) 108090, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2021.108090

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Autores: Thomas D. Kühne; Marcella Iannuzzi; Mauro Del Ben; Vladimir V. Rybkin; Patrick Seewald; Frederick Stein; Teodoro Laino; Rustam Z. Khaliullin; Ole Schütt; Florian Schiffmann; Dorothea Golze; Jan Wilhelm; Sergey Chulkov; Mohammad Hossein Bani-Hashemian; Valéry Weber; Urban Borštnik; Mathieu Taillefumier; Alice Shoshana Jakobovits; Alfio Lazzaro; Hans Pabst; Tiziano Müller; Robert Schade; Manuel
Publicado en: Journal of Chemical Physics, 152 (19), Edición 16, 2020, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.3929/ethz-b-000420659

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

Autores: Kyungwha Park, Gabor Csire, Balazs Ujfalussy
Publicado en: Physical Review B, Edición 102/13, 2020, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.102.134504

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

Autores: W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
Publicado en: J. Chem. Theory Comput., Edición 16, 5, 2020, Página(s) 2952–2964, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.9b01152

Topology, Oxidation States, and Charge Transport in Ionic Conductors

Autores: P. Pegolo, S. Baroni, and F. Grasselli
Publicado en: Annalen der physik, Edición 00033804, 2022, ISSN 0003-3804
Editor: A Hüthig
DOI: 10.1002/andp.202200123

turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

Autores: T. Gornia, O. Baseggio, P. Delugas, S. Baroni, and I. Timrov
Publicado en: Computer Physics Communication, Edición 280, 2022, Página(s) 108500, ISSN 0010-4655
Editor: Elsevier BV
DOI: 10.1016/j.cpc.2022.108500

Dynamic control of octahedral rotation in perovskites by defect engineering

Autores: J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda
Publicado en: Phys. Rev. B, Edición 105, 2022, Página(s) 224112, ISSN 2469-9950
Editor: APS
DOI: 10.1103/physrevb.105.224112

Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4

Autores: Bogdan Guster; Miguel Pruneda; Pablo Ordejón; Enric Canadell
Publicado en: Physical Review B, Edición 6, 2022, Página(s) p. 064107, ISSN 2469-9969
Editor: APS
DOI: 10.1103/physrevb.105.064107

Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3

Autores: Bogdan Guster; Miguel Pruneda; Pablo Ordejón; Enric Canadell; Jean-Paul Pouget
Publicado en: J. Phys.: Condens. Matter, Edición 09538984, 2021, Página(s) 485401, ISSN 0953-8984
Editor: Institute of Physics Publishing
DOI: 10.1088/1361-648x/ac238a

Data-driven simulation and characterisation of gold nanoparticle melting.

Autores: ClaudioW Zeni; ClaudioW Zeni; Kevin Rossi; Kevin Rossi; Theodore Pavloudis; Theodore Pavloudis; Joseph Kioseoglou; Stefano de Gironcoli; Richard E. Palmer; Francesca Baletto
Publicado en: Nature Communications, Edición 20411723, 2021, Página(s) 6056, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-021-26199-7

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

Autores: N. Wittemeier, P. Ordejón, and Z. Zanolli
Publicado en: J. Phys. Mater., Edición 25157639, 2022, Página(s) 035002, ISSN 2515-7639
Editor: IOP Publishing
DOI: 10.1088/2515-7639/ac84ad

OPTIMADE, an API for exchanging materials data

Autores: 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;
Publicado en: Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021), Edición 36, 2021, Página(s) 1-10, ISSN 2052-4463
Editor: Springer Nature
DOI: 10.1038/s41597-021-00974-z

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

Autores: 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
Publicado en: J. Phys.: Condens. Matter, Edición 09538984, 2021, Página(s) 485401, ISSN 0953-8984
Editor: 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

Autores: T. Chiarotti, N. Marzari, and A. Ferretti
Publicado en: Phys. Rev. Research, Edición 4, 2022, Página(s) 013242, ISSN 2643-1564
Editor: APS
DOI: 10.1103/physrevresearch.4.013242

Multiscale modeling strategy to solve fullerene formation mystery

Autores: Andrey M. Popov; Irina V. Lebedeva; Sergey A. Vyrko; Nikolai A. Poklonski
Publicado en: Fullerenes Nanotubes and Carbon Nanostructures, Edición 15364046, 2021, Página(s) 29, 10, 755 - 7662021, ISSN 1536-4046
Editor: Taylor & Francis
DOI: 10.1080/1536383x.2021.1900124

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

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

Frequency dependence in G W made simple using a multipole approximation

Autores: Dario A. Leon; Claudia Cardoso; Tommaso Chiarotti; Daniele Varsano; Elisa Molinari; Andrea Ferretti
Publicado en: Phys. Rev. B 104, Edición 11, 2021, Página(s) 115157, ISSN 2469-9969
Editor: 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)

Autores: B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy
Publicado en: Phys. Rev. B, Edición 24699950, 2021, Página(s) 235426, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.104.235426

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

Autores: Daniele Cesarini, Andrea Bartolini, Andrea Borghesi, Carlo Cavazzoni, Mathieu Luisier, Luca Benini
Publicado en: IEEE Transactions on Parallel and Distributed Systems, Edición 31/11, 2020, Página(s) 2696-2709, ISSN 1045-9219
Editor: Institute of Electrical and Electronics Engineers
DOI: 10.1109/TPDS.2020.3000418

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

Autores: F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari
Publicado en: Phys. Rev. Lett., Edición 128, 2022, Página(s) 167401, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.128.167401

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

Autores: D. Sangalli
Publicado en: PHYSICAL REVIEW MATERIALS, Edición 5, 2021, Página(s) 083803, ISSN 2475-9953
Editor: APS
DOI: 10.1103/physrevmaterials.5.083803

Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

Autores: R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck
Publicado en: 16th IEEE Nanotechnology Materials and Devices Conference, NMDC 2021Vancouver proceedings, 2021, ISBN 9781665418928
Editor: Institute of Electrical and Electronics Engineers Inc.
DOI: 10.1109/nmdc50713.2021.9677541

Evidence of ideal excitonic insulator in bulk MoS2 under pressure

Autores: S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
Publicado en: PNAS, Edición PNAS March 30, 2021 118 (13) e2010110118, 2021, ISSN 1091-6490
Editor: National Academy of Sciences
DOI: 10.1073/pnas.2010110118

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

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

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