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Energy oriented Centre of Excellence for computer applications

Deliverables

D4.1 Report on historical data acquisition and hydropower module development

Provide report on historical data acquisition and hydropower module development.

D2.8 Paper on statistical calibration

Paper on statistical calibration

D1.12 Application Performance Evaluation

Outcome of the application performance evaluation process.

D3.3 Properties and characterization of materials

Application of MDFT code to supercapacitor material screening. Characterization of optical and eletronic materials, coupling of codes. Description of applications via continuos models.

D6.4 Second annual workshop report

Organisation of a series of 9 thematic workshops to present research products

D4.2 Analysis of temperature ranges, heat in place, and fluid flow rates in the 3-D subsurface of a city quarter for natural conditions, including associated uncertainties

Provide report on analysis of temperature ranges, heat in place, and fluid flow rates in the 3-D subsurface of a city quarter for natural conditions, including associated uncertainties.

D4.5 Estimates of hydraulic variables and uncertainty estimates for major rivers in France used for hydropower production

Provide estimates of hydraulic variables and uncertainty estimates for major rivers in France used for hydropower production.

D4.6 Report on hydropower potential scenarios analysis

Provide report on hydropower potential scenarios analysis.

D6.3 Yearly report of the 9 thematic workshops (months 12-24-36)

Organisation of a series of 9 thematic workshops to present research products: 3 per year.

D1.8.1 – Applied research activities outcome (report)

Outcome of longer term activities which deals with numerical methods, applied mathematics and linear algebra. Despite their long term time frame, all these activities have already identified targets in the applications from the pillars. The deliverable consists of a report that explains the outcome of each long term activity.

D5.4 – Towards the coupling of gyrokinetic and fluid codes

- Optimized filtering of particles in the velocity space. Implementation and tests on GYSELA and ORB5 - Coupling of reduced kinetic and fluid codes within the SELALIB framework

D2.5 Paper of the formulation of the Mesoscale -microscale coupling

Paper of the formulation of the Mesoscale -microscale coupling

D4.4 Estimates of hydrologic variables relevant to hydropower (e.g. stream discharge, water storages) including uncertainty estimates

Provide estimates of hydrologic variables relevant to hydropower (e.g. stream discharge, water storages) including uncertainty estimates.

D5.5 – Towards ITER relevant simulations

Pushing the limits of numerical codes towards ITER relevant physical parameters using the upgrades developed within WP1

D1.10 Application Performance Evaluation

Outcome of the application performance evaluation process.

D5.2– Flux-surface Meshing Software

Fortran/Python software implementing the specification report. Release tests.

D3.4 Application lines: benchmark and results

Application of MDFT/BigDFT and MDFT/FIESTA code to organic PV. Figure of merit for PV. Batteries and supercpacitors.

D1.4.1 Application support outcome (report)

Outcome of activities that will have been triggered by the scientific committee during the project as well as other activities planned since the beginning of the project. The deliverable consists of a small report explaining the implemented modifications for each code.

D1.11 Application Performance Evaluation

Outcome of the application performance evaluation process.

D2.7 Demonstrator of an ultralarge meteorological forecast ensemble system

Demonstrator of an ultralarge meteorological forecast ensemble system

D2.11 Statistical calibration of ensemble

Statistical calibration of ensemble

D2.9 Paper on GHI forecasting

Paper on GHI forecasting

D1.9 Application Performance Evaluation

Outcome of the application performance evaluation process.

D3.1 – Porting of codes and atomic scale configurations

Porting of numerical codes for design of materials and their electronic and optical characterization. Codes for analsys of dynamics and continuum models are also implemented. Methods for design of materials.

D5.3 – Optimized coupling of Monte-Carlo and fluid transport code

This deliverable will lead to a better coupling of Monte-Carlo and fluid transport code

D1.1.1 Triggered application support (report)

In order to avoid the latency of the evaluation process at the beginning of the project, support on Alya (WP2), nanoPV (WP3), MetalWalls (WP3), TerrSysMP (WP4), GYSELA (WP5) and TOKAM3X (WP5) applications has already been triggered and will enable the organization of all the tasks within the transversal basis.

D2.3 Paper of the formulation of the developed CFD model

Paper of the formulation of the developed CFD model

D1.3.1 Application support outcome (report)

Outcome of activities that will have been triggered by the scientific committee during the project as well as other activities planned since the beginning of the project. The deliverable consists of a small report explaining the implemented modifications for each code.

D1.5.1 – Software technology improvement (report)

Outcome of activities which target software package improvement dedicated to linear algebra, parallel-IO, Fault tolerance, application scaling enhancement, performance measurement and continuous integration tools. The deliverable consists of a small report explaining the implemented modifications for each software package.

D4.3 Specific layout of energy supply system for city quarter based on geothermal energy alone or in combination with heat and power (CHP) plant

Provide specific layout of energy supply system for city quarter based on geothermal energy alone or in combination with heat and power (CHP) plant.

D1.7.1 – Applied research activities outcome (report)

Outcome of longer term activities which deals with numerical methods, applied mathematics and linear algebra. Despite their long term time frame, all these activities have already identified targets in the applications from the pillars. The deliverable consists of a report that explains the outcome of each long term activity.

D1.6.1 – Software technology improvement (report)

Outcome of activities which target software package improvement dedicated to linear algebra, parallel-IO, Fault tolerance, application scaling enhancement, performance measurement and continuous integration tools. The deliverable consists of a small report explaining the implemented modifications for each software package.

D3.2 Optimization of methods

Optimization of all numerical codes ported in the infrastructure and used for supercapacitors, PV and batteries.

D6.5 Third annual workshop report

Organisation of a series of 9 thematic workshops to present research products

D6.1 EoCoE web platform (month 3)

Creation of a web platform linked to a range of social media outlets to highlight results, enable discussions and the creation of virtual working spaces/communities of practice, as well as hosting the education/training materials.

D 6.16 Delivery of one long movie on EoCoE overall results

Under Task 6.1, BSC and CYI will create 4 short movies (one for each WP), plus a longer one integrating results for the whole consortium.

D6.12 Delivery of 4 short movies on WPs 1 to 5

BSC and CYI will create 4 short movies (one for each WP), plus a longer one integrating results for the whole consortium.

D6.2 Education Course materials and platform month 12)

Creation of multimedia modules for academic courses and professional training, delivery of short courses for professionals, delivery of academic courses/modules through existing PhD/MSc programmes, MOOCs and a supplementary e-learning platform.

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Publications

Challenges in large scale quantum mechanical calculations

Author(s): Laura E. Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese
Published in: Wiley Interdisciplinary Reviews: Computational Molecular Science, 2016, ISSN 1759-0876
DOI: 10.1002/wcms.1290

Mesh generation, sizing and convergence for onshore and offshore wind farm Atmospheric Boundary Layer flow simulation with actuator discs

Author(s): Abel Gargallo-Peiró, Matias Avila, Herbert Owen, Luis Prieto-Godino, Arnau Folch
Published in: Journal of Computational Physics, Issue 375, 2018, Page(s) 209-227, ISSN 0021-9991
DOI: 10.1016/j.jcp.2018.08.031

BootCMatch

Author(s): Pasqua D’ambra, Salvatore Filippone, Panayot S. Vassilevski
Published in: ACM Transactions on Mathematical Software, Issue 44/4, 2018, Page(s) 1-25, ISSN 0098-3500
DOI: 10.1145/3190647

Non-linear modeling of the plasma response to RMPs in ASDEX Upgrade

Author(s): F. Orain, M. Hölzl, E. Viezzer, M. Dunne, M. Bécoulet, P. Cahyna, G.T.A. Huijsmans, J. Morales, M. Willensdorfer, W. Suttrop, A. Kirk, S. Pamela, S. Günter, K. Lackner, E. Strumberger, A. Lessig
Published in: Nuclear Fusion, Issue 57/2, 2017, Page(s) 022013, ISSN 0029-5515
DOI: 10.1088/0029-5515/57/2/022013

The TOKAM3X code for edge turbulence fluid simulations of tokamak plasmas in versatile magnetic geometries

Author(s): P. Tamain, H. Bufferand, G. Ciraolo, C. Colin, D. Galassi, Ph. Ghendrih, F. Schwander, E. Serre
Published in: Journal of Computational Physics, Issue 321, 2016, Page(s) 606-623, ISSN 0021-9991
DOI: 10.1016/j.jcp.2016.05.038

Non-linear MHD simulations of ELMs in JET and quantitative comparisons to experiments

Author(s): S Pamela, T Eich, L Frassinetti, B Sieglin, S Saarelma, G Huijsmans, M Hoelzl, M Becoulet, F Orain, S Devaux, I Chapman, I Lupelli, E Solano
Published in: Plasma Physics and Controlled Fusion, Issue 58/1, 2016, Page(s) 014026, ISSN 0741-3335
DOI: 10.1088/0741-3335/58/1/014026

Interplay between Plasma Turbulence and Particle Injection in 3D Global Simulations

Author(s): P. Tamain, H. Bufferand, L. Carbajal, Y. Marandet, C. Baudoin, G. Ciraolo, C. Colin, R. Futtersack, D. Galassi, P. Ghendrih, N. Nace, F. Schwander, E. Serre
Published in: Contributions to Plasma Physics, Issue 56/6-8, 2016, Page(s) 569-574, ISSN 0863-1042
DOI: 10.1002/ctpp.201610063

Three-dimensional modeling of plasma edge transport and divertor fluxes during application of resonant magnetic perturbations on ITER

Author(s): O. Schmitz, M. Becoulet, P. Cahyna, T.E. Evans, Y. Feng, H. Frerichs, A. Loarte, R.A. Pitts, D. Reiser, M.E. Fenstermacher, D. Harting, A. Kirschner, A. Kukushkin, T. Lunt, G. Saibene, D. Reiter, U. Samm, S. Wiesen
Published in: Nuclear Fusion, Issue 56/6, 2016, Page(s) 066008, ISSN 0029-5515
DOI: 10.1088/0029-5515/56/6/066008

The E × B staircase of magnetised plasmas

Author(s): G. Dif-Pradalier, G. Hornung, X. Garbet, Ph. Ghendrih, V. Grandgirard, G. Latu, Y. Sarazin
Published in: Nuclear Fusion, Issue 57/6, 2017, Page(s) 066026, ISSN 0029-5515
DOI: 10.1088/1741-4326/aa6873

Evidence for Global Edge–Core Interplay in Fusion Plasmas

Author(s): Guilhem DIF-PRADALIER, Elisabetta CASCHERA, Philippe GHENDRIH, Yuuichi ASAHI, Peter DONNEL, Xavier GARBET, Virginie GRANDGIRARD, Guillaume LATU, Claudia NORSCINI, Yanick SARAZIN
Published in: Plasma and Fusion Research, Issue 12/0, 2017, Page(s) 1203012-1203012, ISSN 1880-6821
DOI: 10.1585/pfr.12.1203012

Anisotropic Diffusion in Toroidal geometries

Author(s): Ahmed Ratnani, Emmanuel Franck, Boniface Nkonga, Alina Eksaeva, Maria Kazakova
Published in: ESAIM: Proceedings and Surveys, Issue 53, 2016, Page(s) 77-98, ISSN 2267-3059
DOI: 10.1051/proc/201653006

A 5D gyrokinetic full- f global semi-Lagrangian code for flux-driven ion turbulence simulations

Author(s): V. Grandgirard, J. Abiteboul, J. Bigot, T. Cartier-Michaud, N. Crouseilles, G. Dif-Pradalier, Ch. Ehrlacher, D. Esteve, X. Garbet, Ph. Ghendrih, G. Latu, M. Mehrenberger, C. Norscini, Ch. Passeron, F. Rozar, Y. Sarazin, E. Sonnendrücker, A. Strugarek, D. Zarzoso
Published in: Computer Physics Communications, Issue 207, 2016, Page(s) 35-68, ISSN 0010-4655
DOI: 10.1016/j.cpc.2016.05.007

Edge localized mode rotation and the nonlinear dynamics of filaments

Author(s): J. A. Morales, M. Bécoulet, X. Garbet, F. Orain, G. Dif-Pradalier, M. Hoelzl, S. Pamela, G. T. A. Huijsmans, P. Cahyna, A. Fil, E. Nardon, C. Passeron, G. Latu
Published in: Physics of Plasmas, Issue 23/4, 2016, Page(s) 042513, ISSN 1070-664X
DOI: 10.1063/1.4947201

A two-dimensional Riemann solver with self-similar sub-structure – Alternative formulation based on least squares projection

Author(s): Dinshaw S. Balsara, Jeaniffer Vides, Katharine Gurski, Boniface Nkonga, Michael Dumbser, Sudip Garain, Edouard Audit
Published in: Journal of Computational Physics, Issue 304, 2016, Page(s) 138-161, ISSN 0021-9991
DOI: 10.1016/j.jcp.2015.10.013

Wall surface temperature calculation in the SolEdge2D-EIRENE transport code

Author(s): J Denis, B Pégourié, J Bucalossi, H Bufferand, G Ciraolo, J-L Gardarein, J Gaspar, C Grisolia, E Hodille, M Missirlian, E Serre, P Tamain
Published in: Physica Scripta, Issue T167, 2016, Page(s) 014073, ISSN 0031-8949
DOI: 10.1088/0031-8949/T167/1/014073

A Powell-Sabin finite element scheme for partial differential equations

Author(s): Giorgio Giorgiani, Hervé Guillard, Boniface Nkonga
Published in: ESAIM: Proceedings and Surveys, Issue 53, 2016, Page(s) 64-76, ISSN 2267-3059
DOI: 10.1051/proc/201653005

First Principle Modelling of Interplay between Langmuir Probes and Plasma Turbulence

Author(s): R. Futtersack, C. Colin, P. Tamain, G. Ciraolo, Ph. Ghendrih, Y. Marandet, F. Schwander, E. Serre
Published in: Contributions to Plasma Physics, Issue 56/6-8, 2016, Page(s) 575-580, ISSN 0863-1042
DOI: 10.1002/ctpp.201610038

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

Author(s): Damien Estève, Yanick Sarazin, Xavier Garbet, Virginie Grandgirard, Sarah Breton, Peter Donnel, Yuuichi Asahi, Clarisse Bourdelle, Guilhem Dif-Pradalier, Charles Ehrlacher, Constance Emeriau, Philippe Ghendrih, Camille Gillot, Guillaume Latu, Chantal Passeron
Published in: Nuclear Fusion, 2017, ISSN 0029-5515
DOI: 10.1088/1741-4326/aa6ebb

The nonequilibrium Green’s function picture of inelastic processes in nanostructure photovoltaics

Author(s): Urs Aeberhard
Published in: Journal of Computational Electronics, Issue 15/4, 2016, Page(s) 1219-1232, ISSN 1569-8025
DOI: 10.1007/s10825-016-0877-3

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li 7 La

Author(s): Mario Burbano, Dany Carlier, Florent Boucher, Benjamin J. Morgan, Mathieu Salanne
Published in: Physical Review Letters, Issue 116/13, 2016, ISSN 0031-9007
DOI: 10.1103/PhysRevLett.116.135901

Calibrated Ensemble Forecasts Using Quantile Regression Forests and Ensemble Model Output Statistics

Author(s): Maxime Taillardat, Olivier Mestre, Michaël Zamo, Philippe Naveau
Published in: Monthly Weather Review, Issue 144/6, 2016, Page(s) 2375-2393, ISSN 0027-0644
DOI: 10.1175/MWR-D-15-0260.1

Measurement and modelling of dark current decay transients in perovskite solar cells

Author(s): Simon E. J. O'Kane, Giles Richardson, Adam Pockett, Ralf G. Niemann, James M. Cave, Nobuya Sakai, Giles E. Eperon, Henry J. Snaith, Jamie M. Foster, Petra J. Cameron, Alison B. Walker
Published in: J. Mater. Chem. C, Issue 5/2, 2017, Page(s) 452-462, ISSN 2050-7534
DOI: 10.1039/C6TC04964H

Confinement Effects on an Electron Transfer Reaction in Nanoporous Carbon Electrodes

Author(s): Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales, Mario Burbano, Matthieu Haefele, Mathieu Salanne
Published in: The Journal of Physical Chemistry Letters, Issue 8/9, 2017, Page(s) 1925-1931, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.7b00458

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

Author(s): Ivan Duchemin, Jing Li, Xavier Blase
Published in: Journal of Chemical Theory and Computation, Issue 13/3, 2017, Page(s) 1199-1208, ISSN 1549-9618
DOI: 10.1021/acs.jctc.6b01215

Can slow-moving ions explain hysteresis in the current–voltage curves of perovskite solar cells?

Author(s): Giles Richardson, Simon E. J. O'Kane, Ralf G. Niemann, Timo A. Peltola, Jamie M. Foster, Petra J. Cameron, Alison B. Walker
Published in: Energy Environ. Sci., Issue 9/4, 2016, Page(s) 1476-1485, ISSN 1754-5692
DOI: 10.1039/C5EE02740C

Optimal Control and Observation Locations for Time-Varying Systems on a Finite-Time Horizon

Author(s): Xueran Wu, Birgit Jacob, Hendrik Elbern
Published in: SIAM Journal on Control and Optimization, Issue 54/1, 2016, Page(s) 291-316, ISSN 0363-0129
DOI: 10.1137/15M1014759

A new algebraic multigrid approach for Stokes problems

Author(s): Yvan Notay
Published in: Numerische Mathematik, Issue 132/1, 2016, Page(s) 51-84, ISSN 0029-599X
DOI: 10.1007/s00211-015-0710-0

The integrated hydrologic model intercomparison project, IH-MIP2: A second set of benchmark results to diagnose integrated hydrology and feedbacks

Author(s): Stefan Kollet, Mauro Sulis, Reed M. Maxwell, Claudio Paniconi, Mario Putti, Giacomo Bertoldi, Ethan T. Coon, Emanuele Cordano, Stefano Endrizzi, Evgeny Kikinzon, Emmanuel Mouche, Claude Mügler, Young-Jin Park, Jens C. Refsgaard, Simon Stisen, Edward Sudicky
Published in: Water Resources Research, Issue 53/1, 2017, Page(s) 867-890, ISSN 0043-1397
DOI: 10.1002/2016WR019191

Studying the influence of groundwater representations on land surface-atmosphere feedbacks during the European heat wave in 2003

Author(s): Jessica Keune, Fabian Gasper, Klaus Goergen, Andreas Hense, Prabhakar Shrestha, Mauro Sulis, Stefan Kollet
Published in: Journal of Geophysical Research: Atmospheres, Issue 121/22, 2016, Page(s) 13,301-13,325, ISSN 2169-897X
DOI: 10.1002/2016JD025426

TerrSysMP–PDAF (version 1.0): a modular high-performance data assimilation framework for an integrated land surface–subsurface model

Author(s): Wolfgang Kurtz, Guowei He, Stefan J. Kollet, Reed M. Maxwell, Harry Vereecken, Harrie-Jan Hendricks Franssen
Published in: Geoscientific Model Development, Issue 9/4, 2016, Page(s) 1341-1360, ISSN 1991-9603
DOI: 10.5194/gmd-9-1341-2016

Large eddy simulation for automotive aerodynamics with Alya

Author(s): Lehmkuhl, Oriol; Chrysokentis, Georgios; Gomez, Samuel; Owen, Herbert
Published in: Issue 2, 2018

JUBE - A Flexible, Application- and Platform-Independent Environment for Benchmarking

Author(s): Sebastian Lührs
Published in: Internal Report FZJ-2015-07680, 2015

JSC to Participate in four H2020 Centres of Excellence

Author(s): Paul Gibbon
Published in: Innovatives Supercomputing in Deutschland, Issue 13/2, 2015