Skip to main content

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

Deliverables

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

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

Second report on software architecture and implementation planning

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

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

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

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

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

Second report on code profiling and bottleneck identification

Second report on code profiling and bottleneck identification.

First report on Training and Education

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

Training and Education Programme

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

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

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

Impact Assessment Report, mid-term version

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

MaX Communication & dissemination Strategy & Stakeholder Engagement Plan

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

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

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

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

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

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

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

First release of MaX software report on performed and planned refactoring

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

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

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

First release of MaX software: report on the performance portability

Survey of performance data and porting status on different architectures.

Searching for OpenAIRE data...

Publications

Electrosorption at metal surfaces from first principles

Author(s): Nicolas G. Hörmann, Nicola Marzari, Karsten Reuter
Published in: npj Computational Materials, 6/1, 2020, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-020-00394-4

Exploring the robust extrapolation of high-dimensional machine learning potentials

Author(s): Claudio Zeni; Andrea Anelli; Aldo Glielmo; Kevin Rossi
Published in: Physical Review B, 105, 2022, Page(s) 165141, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.105.165141

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

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

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

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

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

Author(s): Maurizia Palummo, Eduardo Berrios, Daniele Varsano, Giacomo Giorgi
Published in: ACS Energy Letters, 5/2, 2020, Page(s) 457-463, ISSN 2380-8195
Publisher: ACS
DOI: 10.1021/acsenergylett.9b02593

ELSI — An open infrastructure for electronic structure solvers

Author(s): 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
Published in: 0010-4655, 15, 2020, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2020.107459

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

Author(s): Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel
Published in: Physical Review B, 102/19, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.195138

Narrowing of d bands of FeCo layers intercalated under graphene

Author(s): D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti
Published in: Applied Physics Letters, 118, 12, 2021, ISSN 0003-6951
Publisher: American Institute of Physics
DOI: 10.1063/5.0047266

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

Author(s): 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.
Published in: Physical Review Letters, 125 (9), 3, 2020, ISSN 1079-7114
Publisher: APS Physics
DOI: 10.3929/ethz-b-000438694

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

Author(s): 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
Published in: Science Advances, 6/33, 2020, Page(s) eaba4924, ISSN 2375-2548
Publisher: AAAS
DOI: 10.1126/sciadv.aba4924

Microscopic picture of paraelectric perovskites from structural prototypes

Author(s): Michele Kotiuga; Samed Halilov; Boris Kozinsky; Marco Fornari; Nicola Marzari; Giovanni Pizzi
Published in: Physical Review Research, 4, 2022, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.4.l012042

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

Author(s): Federico Grasselli, Lars Stixrude, Stefano Baroni
Published in: Nature Communications, 11/1, 2020, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-17275-5

Exciton-Phonon Interaction and Relaxation Times from First Principles

Author(s): Hsiao-Yi Chen; Davide Sangalli; Marco Bernardi
Published in: Crossref, 7, 2020, ISSN 1079-7114
Publisher: APS
DOI: 10.1103/physrevlett.125.107401

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

Author(s): 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
Published in: Computational Materials Science, 188, 2021, Page(s) 110165, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

Invariance principles in the theory and computation of transport coefficients

Author(s): Grasselli, Federico; Baroni, Stefano
Published in: The European Physical Journal. B, 2, 2021, Page(s) 160, ISSN 1434-6036
Publisher: Springer Nature
DOI: 10.1140/epjb/s10051-021-00152-5

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

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

Shear and Breathing Modes of Layered Materials

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

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

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

Magneto-optical response of chromium trihalide monolayers: chemical trends

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

Real-space multiple scattering theory for superconductors with impurities

Author(s): Tom G. Saunderson, Zsolt Győrgypál, James F. Annett, Gábor Csire, Balázs Újfalussy, Martin Gradhand
Published in: Physical Review B, 102/24, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.245106

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

Author(s): O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
Published in: Physical Review B, 102, 035156, 2020, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.102.035156

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

Author(s): Dilson Juan; Dilson Juan; Miguel Pruneda; V. Ferrari
Published in: Scientific Reports, 25, 2021, Page(s) 6706, ISSN 2045-2322
Publisher: 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.

Author(s): Stefano Ossicini; Ivan Marri; Michele Amato; Maurizia Palummo; Enric Canadell; Riccardo Rurali
Published in: Faraday Discussions, 32, 2019, Page(s) 217-239, ISSN 1364-5498
Publisher: RSC Publishing
DOI: 10.1039/c9fd00085b

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

Author(s): 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
Published in: Nano Letters, 22, 7, 2022, Page(s) 2971–2977, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.2c00162

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

Author(s): 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
Published in: Scientific Data, 7/1, 2020, ISSN 2052-4463
Publisher: 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

Author(s): M. D'Alessandro; D. Sangalli
Published in: Crossref, 6, 2020, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.102.104437

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

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

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

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

Materials Cloud, a platform for open computational science

Author(s): 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
Published in: Scientific Data, 7/1, 2020, ISSN 2052-4463
Publisher: 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

Author(s): Martin Uhrin, Sebastiaan P. Huber, Jusong Yu, Nicola Marzari, Giovanni Pizzi
Published in: Computational Materials Science, 187, 2021, Page(s) 110086, ISSN 0927-0256
Publisher: 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

Author(s): I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini
Published in: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9084
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp04013d

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

Author(s): T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand
Published in: Phys. Rev. B, 105, 2022, Page(s) 014424, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.014424

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

Author(s): 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
Published in: Nanoscale, 12/38, 2020, Page(s) 19681-19688, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0nr05763k

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

Author(s): C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
Published in: Phys. Rev. B, 105, 2022, Page(s) 165109, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.165109

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

Author(s): A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik
Published in: Phys. Rev. B, 104, 2021, Page(s) 075444, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.104.075444

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

Author(s): E. Perfetto, A. Marini, G. Stefanucci
Published in: Physical Review B, 102/8, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.085203

Merging of superfluid helium nanodroplets with vortices

Author(s): J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi
Published in: Phys. Rev. B, 105, 2022, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.024511

Ranking the information content of distance measures

Author(s): Aldo Glielmo; Claudio Zeni; Bingqing Cheng; Gábor Csányi; Alessandro Laio
Published in: PNAS Nexus, 2022, ISSN 2752-6542
Publisher: Oxford University Press
DOI: 10.1093/pnasnexus/pgac039

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

Author(s): 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.
Published in: Advanced Materials, 34, 2022, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202108352

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

Author(s): M. G. Pala, P. Giannozzi, D. Esseni
Published in: Physical Review B, 102/4, 2020, ISSN 2469-9950
Publisher: 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

Author(s): E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Published in: Physical Review Materials, 3/12, 2019, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/PhysRevMaterials.3.124601

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

Author(s): Paolo Pegolo, Federico Grasselli, Stefano Baroni
Published in: Physical Review X, 10/4, 2020, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.10.041031

A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon

Author(s): Shaidu, Yusuf; Kucukbenli, Emine; Lot, Ruggero; Pellegrini, Franco; Kaxiras, Efthimios; de Gironcoli, Stefano
Published in: npj Computational Materials, 6, 2021, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-021-00508-6

Thermal Evolution of Uranus with a Frozen Interior

Author(s): L. Stixrude, S. Baroni, and F. Grasselli
Published in: Planet. Sci. J. 2 222, 2020, ISSN 2632-3338
Publisher: IOP Publishing
DOI: 10.3847/psj/ac2a47

Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers

Author(s): Pedro Miguel M. C. de Melo, Zeila Zanolli, Matthieu J. Verstraete
Published in: Advanced Quantum Technologies, 2021, Page(s) 2000118, ISSN 2511-9044
Publisher: Wiley
DOI: 10.1002/qute.202000118

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

Author(s): 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
Published in: Nature Communications, 12, 2021, Page(s) 5088, ISSN 2041-1723
Publisher: 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

Author(s): Martí Pi; José María Escartín; Francesco Ancilotto; Manuel Barranco
Published in: Physical Review B, 104, 2021, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.104.094509

Multiple exciton generation in isolated and interacting silicon nanocrystals

Author(s): Ivan Marri; Stefano Ossicini
Published in: Nanoscale, 25, 2021, Page(s) 12119, ISSN 2040-3372
Publisher: RSC
DOI: 10.1039/d1nr01747k

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

Author(s): Maurizia Palummo, Daniele Varsano, Eduardo Berríos, Koichi Yamashita, Giacomo Giorgi
Published in: Energies, 13/14, 2020, Page(s) 3516, ISSN 1996-1073
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en13143516

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

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

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

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

Topological quantization and gauge invariance of charge transport in liquid insulators

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

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

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

Many-body perturbation theory calculations using the yambo code

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

Precision and efficiency in solid-state pseudopotential calculations

Author(s): Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari
Published in: npj Computational Materials, 4/1, 2018, ISSN 2057-3960
Publisher: 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

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

Software for quantum simulations of tomorrow

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

A monolayer transition-metal dichalcogenide as a topological excitonic insulator

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

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

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

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

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

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

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

Reproducibility in G 0 W 0

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

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

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

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

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

Q uantum ESPRESSO toward the exascale

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

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

Valley-Engineering Mobilities in Two-Dimensional Materials

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

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

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

Automated high-throughput Wannierisation

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

Intrinsic edge excitons in two-dimensional MoS 2

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

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

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

S iesta : Recent developments and applications

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

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

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

The CECAM electronic structure library and the modular software development paradigm

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

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

Author(s): Achilli, Simona; Besson, Claire; He, Xu; Ordejòn, Pablo; Meyer, Carola; Zanolli, Zeila
Published in: Phys. Chem. Chem. Phys., 24, 2022, Page(s) 3780-3787, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cp03904k

Evidence for equilibrium exciton condensation in monolayer WTe2

Author(s): 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
Published in: Nature Physics, 18, 2022, Page(s) 94–99, ISSN 1745-2481
Publisher: Springer nature
DOI: 10.1038/s41567-021-01427-5

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

Author(s): 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
Published in: Journal of Chemical Physics, 152 (19), 16, 2020, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.3929/ethz-b-000420659

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

Author(s): Kyungwha Park, Gabor Csire, Balazs Ujfalussy
Published in: Physical Review B, 102/13, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.134504

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

Author(s): W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
Published in: J. Chem. Theory Comput., 16, 5, 2020, Page(s) 2952–2964, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b01152

Dynamic control of octahedral rotation in perovskites by defect engineering

Author(s): J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda
Published in: Phys. Rev. B, 105, 2022, Page(s) 224112, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.224112

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

Author(s): Bogdan Guster; Miguel Pruneda; Pablo Ordejón; Enric Canadell
Published in: Physical Review B, 6, 2022, Page(s) p. 064107, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.105.064107

OPTIMADE, an API for exchanging materials data

Author(s): 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;
Published in: Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021), 36, 2021, Page(s) 1-10, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-021-00974-z

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

Author(s): T. Chiarotti, N. Marzari, and A. Ferretti
Published in: Phys. Rev. Research, 4, 2022, Page(s) 013242, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.4.013242

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

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

Frequency dependence in G W made simple using a multipole approximation

Author(s): Dario A. Leon; Claudia Cardoso; Tommaso Chiarotti; Daniele Varsano; Elisa Molinari; Andrea Ferretti
Published in: Phys. Rev. B 104, 11, 2021, Page(s) 115157, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.104.115157

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

Author(s): Daniele Cesarini, Andrea Bartolini, Andrea Borghesi, Carlo Cavazzoni, Mathieu Luisier, Luca Benini
Published in: IEEE Transactions on Parallel and Distributed Systems, 31/11, 2020, Page(s) 2696-2709, ISSN 1045-9219
Publisher: Institute of Electrical and Electronics Engineers
DOI: 10.1109/TPDS.2020.3000418

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

Author(s): D. Sangalli
Published in: PHYSICAL REVIEW MATERIALS, 5, 2021, Page(s) 083803, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.5.083803

Evidence of ideal excitonic insulator in bulk MoS2 under pressure

Author(s): S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
Published in: PNAS, PNAS March 30, 2021 118 (13) e2010110118, 2021, ISSN 1091-6490
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.2010110118

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

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