Welcome to EoCoE’s periodic newsletter, and allow us to extend our very best wishes for 2021, with plenty of success stories to account for.
The past year has brought us to value our vital needs even more, and the EoCoE team believes that energy is a fundamental need to be secured for our society. This is the reason why EoCoE has been working together with the association that leads in structuring European Research for the Energy sector, the European Energy Research Alliance (EERA), to create a transversal Joint Programme devoted to coordinating research investments on HPC and Big Data issues. See more on this success story below.
Unfortunately, 2020 has not been an optimum year for EoCoE due to the pandemic outbreak. Still, our work has progressed in the various areas the project focuses on; and in this newsletter you will find accounts on four success stories related to advances in computational code developments, in energy storage and in photovoltaic-related materials.
The EoCoE planning for events in 2021 has not come to a halt due to the pandemic crisis, and a listing of online events is presented to you at the end of the newsletter. We are confident that you will not regret participating in one of these events and, hopefully, considering potential future collaborations with EoCoE partners.

Newsletter no. 4 - Contents


New Joint Programme in EERA: “Digitalization for Energy”

Success stories

  • SHEMAT Suite
  • Quantum Monte Carlo applications
  • Functionalized electrolytes
  • Perovskite solar cells

EoCoE events

  • Webinar: “Parallel Matrix-free Multigrid for Extreme Scale Computing”
  • Workshop: “EoCoE: getting ready for using results
  • Workshop: “EoCoE & EXA2PRO Joint Workshop”

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News: Digitalization In Energy

On the 15th of December, 2020, the European Energy Research Alliance (EERA) formally launched the transversal Joint Programme (tJP) “Digitalisation for Energy” (DfE). It recognizes the critical and transformative role that the digitalization of energy provision plays in supporting the transition towards climate neutrality by 2050.
The concept behind a transversal joint research programme on digital topics resulted from an extensive consultation within the EERA community, with the steadfast support of EoCoE. As a result, it was designed as a cross-cutting structure to the other EERA Joint Programmes, with the aim of leveraging pre-existing expertise within the established EERA structure, and of complementing it with leading-edge knowledge on the latest digital concepts and technologies: HPC, AI and BigData. “Through the transversal Joint Programme, all the researchers in EERA will benefit from the developments carried out in other Joint Programmes. The specific Sub-Programmes of the newly established tJP will foster advancements that will be trans-disciplinary to all EERA activities” said Rafael Mayo-Garcia (EoCoE expert), who will act as the tJP first Joint Programme Coordinator.
The new tJP will have its own Management Board. It will initially include the Joint Programme Coordinator, the Deputy Coordinator and the two Sub-Programmes Coordinators (SPs), devoted respectively to High Performance Computing (SP1) and to Data Science and Artificial Intelligence (SP2). At the same time, it will integrate on a modular basis all the existing sub-programmes that, even though being coordinated by existing Joint Programmes, have already developed expertise in digitalisation topics. This innovative approach in the implementation of the new programme will allow for an easy integration with current and future sub-programmes on digitalisation (i.e., cybersecurity, blockchain, etc.).

Success stories: HPC SHEMAT Suite

SHEMAT-Suite: An open-source code for simulating flow, heat and species transport in porous media.
Johannes Keller, Volker Rath, Johanna Bruckmann, Darius Mottaghy, Christoph Clauser, Andreas Wolf, Ralf Seidler, H. Martin Bücker, Norbert Klitzsch.
SHEMAT-Suite is a finite-difference open-source code for simulating coupled flow, heat and species transport in porous media. The code,written in Fortran-95, originates from geoscientific research in the fields of geothermics and hydrogeology. It comprises: (1) a versatile handling of input and output, (2) a modular framework for subsurface parameter modeling, (3) a multi-level OpenMP parallelization, (4) parameter estimation and data assimilation by stochastic approaches (Monte Carlo, Ensemble Kalman filter) and by deterministic Bayesian approaches based on automatic differentiation for calculating exact (truncation error-free) derivatives of the forward code.

SoftwareX 12 (2020) 100533 , https://doi.org/10.1016/j.softx.2020.100533

Success stories: Quantum Monte Carlo

Quantum Monte Carlo determination of the principal Hugoniot of deuterium
Michele Ruggeri , Markus Holzmann, David M. Ceperley, Carlo Pierleoni
We present coupled electron-ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock-wave experiments. We discuss the influence of nuclear quantum effects, thermal electronic excitations, and the convergence of the potential energy surface by wave function optimization within variational Monte Carlo and projection quantum Monte Carlo methods. Compared to a previous study, our calculations also include low pressure-temperature (P, T ) conditions resulting in close agreement with experimental data, while our revised results at higher (P, T ) conditions still predict a more compressible Hugoniot than experimentally observed.

Physical Review B 102, 144108 (2020). DOI: 10.1103/PhysRevB.102.144108

Success stories: Functionalized electrolytes

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet, Mathieu Salanne
Abstract: Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device performance significantly. However current devices employ nanoporous carbons in which the diffusion of the liquid and the adsorption of the ions could be affected by the occurrence of electron-transfer reactions. It is therefore necessary to understand better the thermodynamics and the kinetics of such reactions in biredox ionic liquids. Here we perform ab initio molecular dynamics simulations of both the oxidized and reduced species of several redox-active ionic molecules (used in biredox ionic liquids) dissolved in acetonitrile solvent and compare them with the bare redox molecules. We show that in all the cases, it is necessary to introduce a two Gaussian state model to calculate the reaction free energies accurately. These reaction free energies are only slightly affected by the presence of the IL group on the molecule. We characterize the structure of the solvation shell around the redox active part of the molecules and show that in the case of TEMPO-based molecules strong reorientation effects occur during the oxidation reaction.

Physical Chemistry Chemical Physics 22 (19) 2020. https://doi.org/10.1039/C9CP06658F

Success stories: Perovskite solar cells

Identification of recombination losses and charge collection efficiency in a perovskite solar cell by comparing impedance response to a drift diffusion model
Antonio Riquelme, Laurence J. Bennett, Nicola E. Courtier, Matthew J. Wolf, Lidia Contreras-Bernal, Alison B. Walker, Giles Richardson and Juan A. Anta
Abstract: Interpreting the impedance response of perovskite solar cells (PSCs) is significantly more challenging than for most other photovoltaics. This is for a variety of reasons, of which the most significant are the mixed ionic-electronic conduction properties of metal halide perovskites and the difficulty in fabricating stable, and reproducible, devices. Experimental studies, conducted on a variety of PSCs, produce a variety of impedance spectra shapes. However, they all possess common features, the most noteworthy of which is that they have at least two features, at high and low frequency, with different characteristic responses to temperature, illumination and electrical bias. The impedance response has commonly been analyzed in terms of sophisticated equivalent circuits that can be hard to relate to the underlying physics and which complicates the extraction of efficiency-determining parameters. In this paper we show that, by a combination of experiment and drift-diffusion (DD) modelling of the ion and charge carrier transport and recombination within the cell, the main features of common impedance spectra are well reproduced by the DD simulation. Based on this comparison, we show that the high frequency response contains all the key information relating to the steady-state performance of a PSC, i.e. it is a signature of the recombination mechanisms and provides a measure of charge collection efficiency. Moreover, steady-state performance is significantly affected by the distribution of mobile ionic charge within the perovskite layer. Comparison between the electrical properties of different devices should therefore be made using high frequency impedance measurements performed in the steady-state voltage regime in which the cell is expected to operate.

Nanoscale, 2020, 12, 17385–17398. https://doi.org/10.1039/D0NR03058A

logo eocoe 120 scritta sotto 3 righe

Webinar: “Parallel Matrix-free Multigrid for Extreme Scale Computing”

Speaker : Dr. Ulrich Ruede (FAU Erlangen-Nürnberg and CERFACS Toulouse)
Date : 28/01/2021, 2.00 PM
Registration url: https://attendee.gotowebinar.com/register/4093255702916073741

Abstract: This webinar will focus on parallel matrix-free multigrid for extreme scale computing.
Multigrid is one of the most efficient algorithms to solve linear systems for elliptic partial differential equations, and matrix-free variants are essential to reach the best possible performance. This will be demonstrated for positive definite systems as they arise in the discretization of the gyrokinetic Poisson equation, as well as indefinite systems that originate in viscous flow problems.
During this webinar, special attention will be given to the coarse grids of the multigrid hierarchy to avoid that they become a sequential bottleneck. Modern sparse direct methods and their approximate form using block-low-rank approximations will be used.
The talk will include a scalability study, aiming to solve a linear system with more than ten trillion unknowns, equivalent to a solution vector as big as 80 TByte in main memory.
Dr. Ulrich Ruede (FAU Erlangen-Nürnberg and CERFACS, Toulouse) will host this webinar, organized by the European Energy-Oriented Center of Excellence (EoCoE).
The webinar is free and open to everyone, and will be recorded to be later available on the EoCoE YouTube channel.

Webinar: “EoCoE-II: getting ready for using results”

Date: 02/02/2021
Registration url: https://indico.math.cnrs.fr/event/6469/registrations/493/

In collaboration with META Group

09:00 – 9.10, Andrea Quintiliani, “Impact in EoCoE
09:10 – 9:30, Andrea Di Anselmo, “Introducing Exploitation
09:30 – 9:45, Andrea Di Anselmo, “Introducing the characterisation table
9:45 – 10:30, Presenting the EoCoE’s KERs - Characterisation Tables
  • Herbert Owen (BSC, SP) “ALYA - High Fidelity Simulator for wind energy applications
  • Yvan Notay (ULB, BE) “AGMG - Software Library
  • Paweł Wolniewicz (PSNC, PL) “SaaS Portal
  • Pasqua D’Ambra (CNR, IT) “PSBLAS and AMG4PSBLAS - Software Libraries
  • Francesco Buonocore (ENEA, IT) “Materials for energy: a workflow for PV
10:30 – 10:45, Coffee Break
10:45 – 11:00, Andrea Di Anselmo “Introducing the lean canvas
11:00 – 11:30, Lean Canvas experience in EoCoE
  • Yvan Notay (ULB, BE) “AGMG - Software Library
  • Paweł Wolniewicz (PSNC, PL) “SaaS Portal
11:30 – 12:00, Q&A
12:00 – End of meeting

EoCoE & EXA2PRO Joint workshop

Date: 22-24/02/2021
Registration: https://indico.math.cnrs.fr/event/6415/timetable/#20210222.detailed
EoCoE and Exa2Pro are pleased to invite all of you to participate in a joint workshop that will showcase our respective, breakthrough work in the field of computer science.
This workshop will last a full 3 days, from February 22 to February 24, 2021, and will highlight several complementary technologies and researches that our respective projects are developing and carrying out.
All the sessions including hands-on will be done remotely. the hands-on session will be limited to 20 participants for the quality of the trainings.
Registration is necessary so that we can communicate further information and the links to the virtual conference rooms before the workshop.

Preliminary programme
Day 1 - EXA2PRO and EoCoE presentations
- EXA2PRO framework overview & success stories
- EXA2PRO High-level programming interface: SkePU and ComPU
- The StarPU Runtime system
- EoCoE framework overview & success stories
- The Parallel Data Interface library (PDI)
- The Fault Tolerance Interface library (FTI)

Day 2 - EXA2PRO & EoCoE technologies (demonstrations & hands-on sessions)
- SkePU Skeleton Programming Hands-on Session
- Performance Enginnering and code generation techniques

Day 3 - EXA2PRO & EoCoE technologies (demonstrations & hands-on sessions)
- Solving large linear systems with parallel solvers designed on top of runtime systems.
- Extreme-scale computation with PSBLAS and AMG4PSBLAS.

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FocusCoE Webinar on "Opportunities and Challenges for Industrial Applications"
Date: 4th February, 2021

  • Massimo Celino (ENEA): "EoCoE: the European Energy oriented Centre of Excellence in HPC"
  • Alison Walker (Univ. of Bath): Working with SME on the design of new energy materials
To join the meeting: https://global.gotomeeting.com/join/495656341

Past meetings - documents available online

Bruno Raffin(INRIA)
"Elastic Ensemble Run Data Processing with Melissa"
Virtual Workshop on AI and HPC convergence, 26th November, 2020

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