Energy Oriented Center of Excellence : toward exascale for energy

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

EoCoE-II project website

First implementation of the project website

Joint EERA-EoCoE position paper on HPC for Energy

The document reports the results of the joint EERAEoCoE collaboration in establishing a permanent liaison and common set of activities between the two organizations

Second ECG report

Second report of the Exascale Codesign group

Application mid-term outcome

Application mid-term outcome: progress in code optimization, performance evaluation results and directions for the second part of the project (Report, code DEM, PU)

Application starter outcome

Application starter outcome: preliminary performance evaluation results and first optimization roadmap

Final report on I/O improvement for EoCoE codes

Final report on improved IO capabilities and increased performance

Data management handbook

Collection of guidelines and best practices on data management issues concerning the scientific communities impacted by EoCoEII

Preliminary results

Preliminary results and performance evaluation of LA solvers

Final versions of LA solvers

Final versions of LA solvers with documentation and performance evaluation

Updated results

Updated results and new releases of LA solvers

Report on agreed dissemination strategy

The report describes the dissemination strategy which the partners intend to adopt and pursue in the project

Report on data interface and in-situ capabilities

Report covering the achievements of the new PDI capabilities as designed withinTask 411 Task 412 Task 416 and on general insitu capabilities within Task 441 of WP4

Application final project outcome

Application final project outcome Report code DEM PU

Mid-term Impact assessment report

Midterm Impact assessment report

Final Impact assessment report
First scientific results and progress on exascale tools

Progress report exascale application enabling and first scientific results achieved with new codes. Deliverable will include codes and demonstrators as well as written report.

Final assessment report on dissemination, communication and networking

The report collects contributions from all tasks to describe the activities carried out in the final 18 months of the project

Final scientific results and exascale tools delivery

Final report on exascale application delivery including flagship codes ALYA ESIAS EURADIM PVnegf KMCDMC ParFlow SHEMATSuite and Gysela Scientific results with these and other satellite codes will also be reported Deliverable will include codes and demonstrators as well as written report

Co-design of LA solvers

Codesign of LA solvers Specification of characteristics and interfaces of the LA solvers for all target applications

First assessment report on dissemination, communication and networking

The report collects contributions from all tasks to describe the activities carried out in the first 18 months of the project

Intermediate report on I/O improvement for EoCoE codes

Intermediate report covering all I/O related improvements for EoCoE codes within the WP4 activities for the first 18 month and it provides a status update on all ongoing activties.

First ECG report

First report of the exascale co-design group

Report on I/O optimization and fault tolerance

Report covering performance improvements achieved within task 2 and new types of improved fault tolerance capabilities within task 3 of WP 4

Scientific objectives and roadmap

Assessment of scientific objectives and roadmap for each flagship and satellite application

Final code release

Final code release for the framework and the three applications, with the associated documentation. Report on testing at large scale.

Publications

"Interplay between core, edge and scrape-off layer in turbulent magnetised plasmas: Lessons learnt from an information theoretic measure, the ""transfer entropy"" to assess causality in nonlinear plasma dynamics"

Auteurs: Dif-Pradalier, G.; Ph. Ghendrih; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Munschy, Y.; Varennes, R.; laure vermare; Camenen, Y.; Widmer, F.
Publié dans: HAL Open Science - FEC 2020 - IAEA Fusion Energy Conference, May 2021, E-Conference, France, 2021
Éditeur: CEA - articles scientifiques en libre accès

AMG4PSBLAS Linear Algebra Package brings Alya one step closer to Exascale

Auteurs: H. Owen; G. Houzeaux; F. Durastante; S. Filippone; P. D'Ambra
Publié dans: 32nd International Conference on Parallel Computational Fluid Dynamics (ParCFD), Virtual, May 17-19, 2021, 2021
Éditeur: CNR

Using GPUs for Determining the Energy Configuration of Superconducting Vortex Lattices with Stochastic Methods

Auteurs: Noelia Molero-Puerto, Rafael Mayo-García
Publié dans: Proceedings of the 2019 Winter Simulation Conference (WSC), 2020, ISBN 978-1-7281-3283-9
Éditeur: IEEE
DOI: 10.1109/wsc40007.2019.9004672

A Combined Classical Molecular Dynamics Simulations and AB Initio Calculations Approach to Study A-SI:H/C-SI Interfaces

Auteurs: Francesco Buonocore; Simone Giusepponi; Massimo Celino; Pablo Luis Garcia-Muller; Rafael Mayo-Garcia
Publié dans: Proceedings of the 2020 Winter Simulation Conference (WSC), 2021, ISBN 978-1-7281-9499-8
Éditeur: IEEE
DOI: 10.1109/wsc48552.2020.9383917

The ALEX17 diurnal cycles in complex terrain benchmark

Auteurs: J Sanz Rodrigo; J Sanz Rodrigo; Pedro A. Santos; R Chávez Arroyo; Matias Avila; Dalibor Cavar; Oriol Lehmkuhl; Herbert Owen; R Li; E Tromeur
Publié dans: Journal of Physics: Conference Series, Numéro 17426596, 2021, ISSN 1742-6596
Éditeur: IOP Science
DOI: 10.1088/1742-6596/1934/1/012002

The Challenges of In Situ Analysis for Multiple Simulations

Auteurs: Alejandro Ribes; Bruno Raffin
Publié dans: ISAV'20: ISAV'20 In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization, 2020, Page(s) 32-37, ISBN 978-1-4503-8812-2
Éditeur: Association for Computing Machinery
DOI: 10.1145/3426462.3426468

DEISA: Dask-Enabled In Situ Analytics

Auteurs: Amal Gueroudji; Julien Bigot; Bruno Raffin
Publié dans: 2021 IEEE 28th International Conference on High Performance Computing, Data, and Analytics (HiPC), 2022, ISBN 978-1-6654-1016-8
Éditeur: IEEE
DOI: 10.1109/hipc53243.2021.00015

Scalable AMG Preconditioners for Computational Science at Extreme Scale

Auteurs: D'Ambra P; Durastante F; Filippone S
Publié dans: National Congress of SIMAI 2020-2021, 2021
Éditeur: CNR

Design and Study of Elastic Recovery in HPC Applications

Auteurs: Kai Keller; Konstantinos Parasyris; Leonardo Bautista-Gomez
Publié dans: IEEE Xplore - HiPC, 2021, ISBN 978-1-6654-2292-5
Éditeur: Institute of Electrical and Electronics Engineers (IEEE)
DOI: 10.1109/hipc50609.2020.00040

Non-Equilibrium Green Functions Approach to Study Transport Through a-Si:H/c-Si Interfaces

Auteurs: Alessandro Pecchia; Francesco Buonocore; Massimo Celino; Simone Giusepponi; Edoardo Di Napoli; Sebastian Achilles; Pablo Luis Garcia-Muller; Rafael Mayo-Garcia
Publié dans: IEEE Xplore - Proceedings of the 2021 Winter Simulation Conference, 2022, ISBN 978-1-6654-3311-2
Éditeur: IEEE
DOI: 10.1109/wsc52266.2021.9715484

Towards Zero-Waste Recovery and Zero-Overhead Checkpointing in Ensemble Data Assimilation

Auteurs: Keller, Kai Rasmus; Cristal Kestelman, Adrián; Bautista Gomez, Leonardo Arturo
Publié dans: IEEE Xplore, 2021, ISBN 978-1-6654-1016-8
Éditeur: IEEE
DOI: 10.1109/hipc53243.2021.00027

an evaluation of SIONlib with IME

Auteurs: Konstantinos Chasapis; Jean-Thomas Acquaviva; Sebastian Lührs
Publié dans: CHEOPS'21 Proceedings of the Workshop on Challenges and Opportunities of Efficient and Performant Storage Systems, 2021, Page(s) 1-8, ISBN 978-1-4503-8302-8
Éditeur: Association for Computing Machinery
DOI: 10.1145/3439839.3458736

On the Quality of Matching-based Aggregates for Algebraic Coarsening of SPD Matrices in AMG

Auteurs: D'Ambra P.; Durastante F.; Filippone S.
Publié dans: ResarchGate - Working paper, 2020
Éditeur: ResearchGate

Deducing the key physical properties of a perovskite solar cell from its impedance response: insights from drift-diffusion modelling

Auteurs: Riquelme, Antonio; Bennett, Laurence J.; Courtier, Nicola E.; Wolf, Matthew J.; Contreras-Bernal, Lidia; Walker, Alison; Richardson, Giles; Anta, Juan A.
Publié dans: ResearchGate, 2020
Éditeur: ResearchGate
DOI: 10.48550/arxiv.2003.07386

Description of the model Application to 2D transport modelling Application to 3D turbulence modelling

Auteurs: Bufferand, H.; Tamain, P.; Baschetti, S.; Ciraolo, G.; Fedorczak, N.; Gallo, A.; Ghendrih, Ph; Giorgiani, G; Marandet, Y.; Notay, Y; Schwander, F.; Scotto, M.; Serre, E.
Publié dans: CEA posters, 2020
Éditeur: CEA

Non-Uniform Splines for Semi-Lagrangian Kinetic Simulations of the Plasma Sheath

Auteurs: Bourne, Emily; Munschy, Yann; Grandgirard, Virginie; Mehrenberger, Michel; Ghendrih, Philippe
Publié dans: CEA - Pre-pub, 2022
Éditeur: CEA

Preconditioning Richards Equations: spectral analysis and parallel solution at very large scale

Auteurs: D'Ambra P; Durastante F; Filippone S
Publié dans: Working paper, 2021
Éditeur: CNR

Impact of divertor configuration on tokamak performances: focus on WEST experiments supported by SOLEDGE2D modeling

Auteurs: Ciraolo, G.; Mao, R; Fedorczak, N.; Gunn, J.; Bufferand, H.; Bucalossi, J.; Baschetti, S.; Gallo, A.; Marandet, Y.; Serre, E.; Tamain, P.; Tsitrone, E.; Team, WEST
Publié dans: Third IAEA Technical Meeting on Divertor Concepts (DC 2019) - Poster, 2022
Éditeur: CEA

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

Auteurs: Simone Brozzesi; Claudio Attaccalite; Francesco Buonocore; Giacomo Giorgi; Maurizia Palummo; Olivia Pulci
Publié dans: Nanomaterials, Numéro 20794991, 2022, ISSN 2079-4991
Éditeur: MDPI
DOI: 10.3390/nano12122118

3D-to-2D Transition of Anion Vacancy Mobility in CsPbBr3 under Hydrostatic Pressure

Auteurs: Thijs J. A. M. Smolders, Alison B. Walker, Matthew J. Wolf
Publié dans: The Journal of Physical Chemistry Letters, Numéro 19487185, 2021, Page(s) 5169-5177, ISSN 1948-7185
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00554

Investigation of tokamak turbulent avalanches using wave-kinetic formulation in toroidal geometry

Auteurs: C. Gillot; Guilhem Dif-Pradalier; Xavier Garbet; Olivier Panico; Yanick Sarazin; R Varennes; David Zarzoso
Publié dans: Journal of Plasma Physics, Cambridge University Press (CUP), 2021, Numéro 00223778, 2021, ISSN 0022-3778
Éditeur: Cambridge University Press
DOI: 10.1017/s0022377821000350

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Auteurs: Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet and Mathieu Salanne
Publié dans: Physical Chemistry Chemical Physics, Numéro 14639076, 2022, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9cp06658f

Quantum Monte Carlo determination of the principal Hugoniot of deuterium

Auteurs: Michele Ruggeri, Markus Holzmann, David M. Ceperley, Carlo Pierleoni
Publié dans: Physical Review B, Numéro 102/14, 2020, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.102.144108

Energy-minimizing, symmetric finite differences for anisotropic meshes and energy functional extrapolation

Auteurs: Kühn, Martin Joachim; Kruse, Carola; Rüde, Ulrich
Publié dans: SIAM Journal on Scientific Computing, Numéro 10648275, 2021, Page(s) 448-473, ISSN 1064-8275
Éditeur: Society for Industrial and Applied Mathematics
DOI: 10.1137/21m1397520

A 3 km spatially and temporally consistent European daily soil moisture reanalysis from 2000 to 2015

Auteurs: Naz, Bibi S.; Kollet, Stefan; Franssen, Harrie-Jan Hendricks; Montzka, Carsten; Kurtz, Wolfgang
Publié dans: Scientific Data, V, Numéro 20524463, 2020, Page(s) 1-14, ISSN 2052-4463
Éditeur: Nature Research
DOI: 10.6084/m9.figshare.11993547

Defect tolerant device geometries for lead-halide perovskites

Auteurs: B. Das; B. Das; Zhi-Fa Liu; Irene Aguilera; Uwe Rau; Uwe Rau; Thomas Kirchartz; Thomas Kirchartz
Publié dans: Materials advances, Numéro 26335409, 2021, ISSN 2633-5409
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0ma00902d

Skewed and Mixture of Gaussian Distributions for Ensemble Postprocessing

Auteurs: Maxime Taillardat
Publié dans: Atmosphere, Numéro 20734433, 2021, ISSN 2073-4433
Éditeur: Rotoweb Cantelli
DOI: 10.3390/atmos12080966

Combining Hydrologic Simulations and Stream-network Models to Reveal Flow-ecology Relationships in a Large Alpine Catchment

Auteurs: Stefano Larsen; Bruno Majone; Patrick Zulian; Elisa Stella; Alberto Bellin; Maria Cristina Bruno; Guido Zolezzi
Publié dans: Water Resources Reseach, Numéro 19447973, 2021, ISSN 1944-7973
Éditeur: AGU Journals
DOI: 10.1029/2020wr028496

A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles

Auteurs: William Robert Saunders, James Grant, Eike Hermann Müller
Publié dans: Journal of Computational Physics, Numéro 00219991, 2021, ISSN 0021-9991
Éditeur: Academic Press
DOI: 10.1016/j.jcp.2020.110099

Semiconductivity Transition in Silicon Nanowires by Hole Transport Layer.

Auteurs: Awad Shalabny; Francesco Buonocore; Massimo Celino; Gil Shalev; Lu Zhang; Weiwei Wu; Peixian Li; Jordi Arbiol; Muhammad Y. Bashouti
Publié dans: Nano Lett., Numéro 15306984, 2020, Page(s) 8369-8374, ISSN 1530-6984
Éditeur: American Chemical Society
DOI: 10.1021/acs.nanolett.0c03543

Multi-scale simulation of the adsorption of lithium ion on graphite surface: From quantum Monte Carlo to molecular density functional theory

Auteurs: Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu, Guillaume Jeanmairet, Mathieu Salanne, and Carlo Pierleoni
Publié dans: The Journal of Chemical Physics, Numéro 00219606, 2022, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0082944

AMG preconditioners for Linear Solvers towards Extreme Scale

Auteurs: D'Ambra P.; Durastante F.; Filippone S.
Publié dans: 2020, Numéro 10648275, 2021, Page(s) 679-703, ISSN 1064-8275
Éditeur: Society for Industrial and Applied Mathematics
DOI: 10.1137/20m134914x

Ultra-Fast High-Precision Metallic Nanoparticle Synthesis using Laser-Accelerated Protons

Auteurs: M. Barberio, S. Giusepponi, S. Vallières, M. Scisció, M. Celino & P. Antici
Publié dans: Scientific Reports, Numéro 20452322, 2020, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-020-65282-9

A dual-layer MPI continuous large-scale hydrological model including Human Systems

Auteurs: Diego Avesania, Andrea Galletti, Sebastiano Piccolroaz, Alberto Bellin, Bruno Majone
Publié dans: Environmental Modelling & Software, Numéro 13648152, 2021, ISSN 1364-8152
Éditeur: Elsevier BV
DOI: 10.1016/j.envsoft.2021.105003

Synergy of Turbulent Momentum Drive and Magnetic Braking

Auteurs: R. Varennes; X. Garbet; L. Vermare; Y. Sarazin; G. Dif-Pradalier; V. Grandgirard; P. Ghendrih; P. Donnel; M. Peret; K. Obrejan; E. Bourne
Publié dans: Physical Review Letters, Numéro 00319007, 2022, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/physrevlett.128.255002

Identification of recombination losses and charge collection efficiency in a perovskite solar cell by comparing impedance response to a drift-diffusion model.

Auteurs: Antonio Riquelme; Laurence J. Bennett; Nicola E. Courtier; Matthew J. Wolf; Lidia Contreras-Bernal; Alison B. Walker; Giles Richardson; Juan A. Anta
Publié dans: Nanoscale, Numéro 20403372, 2020, ISSN 2040-3372
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0nr03058a

Room-Temperature Halide Perovskite Field-Effect Transistors by Ion Transport Mitigation

Auteurs: Beomjin Jeong, Lothar Veith, Thijs J. A. M. Smolders, Matthew J. Wolf, Kamal Asadi
Publié dans: Advanced Materials, Numéro 15214095, 2021, ISSN 1521-4095
Éditeur: Wiley-VCH GmbH, Weinheim
DOI: 10.1002/adma.202100486

Implementation of multi-component Zhdanov closure in SOLEDGE3X

Auteurs: H Bufferand; J Balbin; S Baschetti; J Bucalossi; G Ciraolo; Ph Ghendrih; R Mao; N Rivals; P Tamain; H Yang; G Giorgiani; F Schwander; M Scotto d’Abusco; E Serre; J Denis; Y Marandet; M Raghunathan; P Innocente; D Galassi
Publié dans: Plasma Physics and Controlled Fusion, Numéro 07413335, 2022, ISSN 0741-3335
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-6587/ac4fac

Quantifying polaronic effects on charge-carrier scattering and mobility in lead--halide perovskites

Auteurs: Wolf, Matthew J.; Irvine, Lewis A. D.; Walker, Alison B.
Publié dans: Physical Review B, Numéro 24699950, 2021, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.103.l220305

Deducing transport properties of mobile vacancies from perovskite solar cell characteristics

Auteurs: James M. Cave, Nicola E. Courtier, Isabelle A. Blakborn, Timothy W. Jones, Dibyajyoti Ghosh, Kenrick F. Anderson, Liangyou Lin, Andrew A. Dijkhoff, Gregory J. Wilson, Krishna Feron, M. Saiful Islam, Jamie M. Foster, Giles Richardson, and Alison B. Walker
Publié dans: Journals of Applied Physics, Numéro 00218979, 2020, ISSN 0021-8979
Éditeur: American Institute of Physics
DOI: 10.1063/5.0021849

Wall‐modeled large‐eddy simulation in a finite element framework

Auteurs: Herbert Owen, Georgios Chrysokentis, Matias Avila, Daniel Mira, Guillaume Houzeaux, Ricard Borrell, Juan Carlos Cajas, Oriol Lehmkuhl
Publié dans: International Journal for Numerical Methods in Fluids, Numéro 92/1, 2019, Page(s) 20-37, ISSN 0271-2091
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/fld.4770

AMG based on compatible weighted matching for GPUs

Auteurs: Massimo Bernaschi, Pasqua D’Ambra, Dario Pasquini
Publié dans: Parallel Computing, Numéro 92, 2020, Page(s) 102599, ISSN 0167-8191
Éditeur: Elsevier BV
DOI: 10.1016/j.parco.2019.102599

Linear collisionless dynamics of the GAM with kinetic electrons: Comparison simulations/theory

Auteurs: V. Grandgirard, X. Garbet, Ch. Ehrlacher, A. Biancalani, A. Bottino, I. Novikau, Y. Asahi, E. Caschera, G. Dif-Pradalier, P. Donnel, Ph. Ghendrih, C. Gillot, G. Latu, Ch. Passeron, Y. Sarazin, D. Zarzoso
Publié dans: Physics of Plasmas, Numéro 26/12, 2019, Page(s) 122304, ISSN 1070-664X
Éditeur: American Institute of Physics
DOI: 10.1063/1.5113679

Execution data logs of a supercomputer workload over its extended lifetime

Auteurs: Manuel Rodríguez-Pascual, Antonio J. Rubio-Montero, José A. Moríñigo, Rafael Mayo-García
Publié dans: Data in Brief, Numéro 28, 2020, Page(s) 105006, ISSN 2352-3409
Éditeur: Elsevier BV
DOI: 10.1016/j.dib.2019.105006

Improving solve time of aggregation‐based adaptive AMG

Auteurs: Pasqua D'Ambra, Panayot S. Vassilevski
Publié dans: Numerical Linear Algebra with Applications, Numéro 26/6, 2019, ISSN 1070-5325
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/nla.2269

Fast electrostatic solvers for kinetic Monte Carlo simulations

Auteurs: William Robert Saunders, James Grant, Eike Hermann Müller, Ian Thompson
Publié dans: Journal of Computational Physics, Numéro 410, 2020, Page(s) 109379, ISSN 0021-9991
Éditeur: Academic Press
DOI: 10.1016/j.jcp.2020.109379

Parallel adaptive FETI‐DP using lightweight asynchronous dynamic load balancing

Auteurs: Axel Klawonn, Martin J. Kühn, Oliver Rheinbach
Publié dans: International Journal for Numerical Methods in Engineering, Numéro 121/4, 2019, Page(s) 621-643, ISSN 0029-5981
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/nme.6237

What is a deep defect? Combining Shockley-Read-Hall statistics with multiphonon recombination theory

Auteurs: Basita Das, Irene Aguilera, Uwe Rau, Thomas Kirchartz
Publié dans: Physical Review Materials, Numéro 4/2, 2020, ISSN 2475-9953
Éditeur: APS Physics
DOI: 10.1103/physrevmaterials.4.024602

A 3 km spatially and temporally consistent European daily soil moisture reanalysis from 2000 to 2015

Auteurs: Bibi S. Naz, Stefan Kollet, Harrie-Jan Hendricks Franssen, Carsten Montzka, Wolfgang Kurtz
Publié dans: Scientific Data, Numéro 7/1, 2020, ISSN 2052-4463
Éditeur: Nature Research
DOI: 10.1038/s41597-020-0450-6

SHEMAT-Suite: An open-source code for simulating flow, heat and species transport in porous media

Auteurs: Johannes Keller, Volker Rath, Johanna Bruckmann, Darius Mottaghy, Christoph Clauser, Andreas Wolf, Ralf Seidler, H. Martin Bücker, Norbert Klitzsch
Publié dans: SoftwareX, Numéro 12, 2020, Page(s) 100533, ISSN 2352-7110
Éditeur: Elsevier
DOI: 10.1016/j.softx.2020.100533

Wall‐modeled large‐eddy simulation in a finite element framework

Auteurs: Herbert Owen; Georgios Chrysokentis; Matias Avila; Daniel Mira; Guillaume Houzeaux; R. Borrell; J.C. Cajas; Oriol Lehmkuhl
Publié dans: International Journal for Numerical Methods in Fluids, Numéro 10970363, 2020, Page(s) 20-37, ISSN 1097-0363
Éditeur: John Wiley & Sons
DOI: 10.1002/fld.4770

Implicitly extrapolated geometric multigrid on disk-like domains for the gyrokinetic Poisson equation from fusion plasma applications

Auteurs: Martin J Kühn; Ulrich Ruede; Carola Kruse
Publié dans: Journal of Scientific Computing, Numéro 08857474, 2022, ISSN 0885-7474
Éditeur: Kluwer Academic/Plenum Publishers
DOI: 10.1007/s10915-022-01802-1

Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study.

Auteurs: Francesco Buonocore; Andrea Capasso; Massimo Celino; Nicola Lisi; Olivia Pulci
Publié dans: Journal of Physical Chemistry, Numéro 19327447, 2021, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.1c04397

Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer

Auteurs: Awad Shalabny, Francesco Buonocore, Massimo Celino, Lu Zhang, Kasra Sardashti, Michael Härth, Dirk W. Schubert, Muhammad Y. Bashouti
Publié dans: Applied Surface Science, Numéro 01694332, 2022, ISSN 0169-4332
Éditeur: Elsevier BV
DOI: 10.1016/j.apsusc.2022.153957

MetalWalls: A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

Auteurs: Abel Marin-Laflèche; Matthieu Haefele; Laura Scalfi; Alessandro Coretti; Thomas Dufils; Guillaume Jeanmairet; Stewart K. Reed; Alessandra Serva; Roxanne Berthin; Camille Bacon; Sara Bonella; Benjamin Rotenberg; Paul A. Madden; Mathieu Salanne
Publié dans: The Journal of Open Source Software, Numéro 24759066, 2020, ISSN 2475-9066
Éditeur: The Journal of Open Source Software
DOI: 10.26434/chemrxiv.12389777.v1

Performance drop at executing communication‑intensive parallel algorithms

Auteurs: José A. Moríñigo, Pablo García-Muller, Antonio J. Rubio-Montero, Antonio Gómez-Iglesias, Norbert Meyer & Rafael Mayo-García
Publié dans: The Journal of Supercomputing, Numéro 09208542, 2020, Page(s) 6834-6859, ISSN 0920-8542
Éditeur: Kluwer Academic Publishers
DOI: 10.1007/s11227-019-03142-8

Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers

Auteurs: Jacob M. Dean, Samuel W. Coles, William R. Saunders, Andrew R. McCluskey, Matthew J. Wolf, Alison B. Walker, and Benjamin J. Morgan
Publié dans: Physical Review Letters, Numéro 00319007, 2021, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/physrevlett.127.135502

Reducing hydrological modelling uncertainty by using MODIS snow cover data and a topography-based distribution function snowmelt model

Auteurs: Nicola Di Marco, Diego Avesani, Maurizio Righetti, Mattia Zaramella, Bruno Majone, Marco Borga
Publié dans: Journal of Hydrology, Numéro 00221694, 2021, ISSN 0022-1694
Éditeur: Elsevier BV
DOI: 10.1016/j.jhydrol.2021.126020

Model order reduction approach to the one-dimensional collisionless closure problem

Auteurs: C. Gillot; Guilhem Dif-Pradalier; Xavier Garbet; Philippe Ghendrih; Virginie Grandgirard; Yanick Sarazin
Publié dans: Physics of Plasmas, Numéro 1070664X, 2021, ISSN 1070-664X
Éditeur: American Institute of Physics
DOI: 10.1063/5.0023407

An elastic framework for ensemble-based large-scale data assimilation

Auteurs: Sebastian Friedemann; Bruno Raffin
Publié dans: The international journal of high performance computing applications, 2022, 36 (4), pp.543-563, Numéro 10943420, 2022, ISSN 1094-3420
Éditeur: SAGE Publications
DOI: 10.1177/10943420221110507

BootCMatchG: An adaptive Algebraic MultiGrid linear solver for GPUs

Auteurs: Massimo Bernaschi; Pasqua D'Ambra; Dario Pasquini; Dario Pasquini
Publié dans: Software Impacts 6 (2020). doi:10.1016/j.simpa.2020.100041, Numéro 26659638, 2020, ISSN 2665-9638
Éditeur: Elsevier BV
DOI: 10.1016/j.simpa.2020.100041

Key impact of phase dynamics and diamagnetic drive on Reynolds stress in magnetic fusion plasmas

Auteurs: Sarazin, Y; Dif-Pradalier, G; Garbet, X; Ghendrih, P; Gillot, C; Grandgirard, V; Obrejan, K; Varennes, R; Vermare, L; Cartier-Michaud, T
Publié dans: Plasma Physics and Controlled Fusion, Numéro 07413335, 2021, ISSN 0741-3335
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-6587/abf673

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Auteurs: Alessandro Coretti; Camille Bacon; Roxanne Berthin; Alessandra Serva; Laura Scalfi; Iurii Chubak; Kateryna Goloviznina; Matthieu Haefele; Abel Marin-Laflèche; Benjamin Rotenberg; Sara Bonella; Mathieu Salanne
Publié dans: Theoretical and Computational Chemistry, Numéro 25732293, 2022, ISSN 2573-2293
Éditeur: ChemRxiv
DOI: 10.26434/chemrxiv-2022-hx4c7

Evaluation of a lattice Boltzmann-based wind-turbine actuator line model against a Navier-Stokes approach

Auteurs: Schottenhamml, Helen; Anciaux-Sedrakian, Ani; Blondel, Frédéric; Borras-Nadal, Adria; Joulin, Pierre-Antoine; Rüde, Ulrich
Publié dans: Journal of Physics: Conference Series, Numéro 17426588, 2022, ISSN 1742-6588
Éditeur: Institute of Physics
DOI: 10.1088/1742-6596/2265/2/022027

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