EoCoE - Energy oriented Center of Excellence
The landscape of energy generation and supply in Europe is undergoing a significant transformation. The critical imperative to curb carbon dioxide emissions and avert perilous global temperature increases is consistently reinforced, with notable support from sources like the latest IPCC report (Sixth Assessment Report, Climate Change 2022: Impacts, Adaptation, and Vulnerability) and the corresponding Synthesis Report (Climate Change 2023), recently finalized in Interlaken, Switzerland, in March 2023. Swift and substantial measures are essential to reinforce the commitments outlined in the 2016 Paris Agreement on climate change. This agreement delineates a roadmap for restraining global temperature rise to within 1.5 degrees above pre-industrial levels. However, achieving this 1.5° target now presents a considerable challenge given the existing trajectory of CO2 emissions, underscoring the heightened urgency to actively champion a society and industry that are decoupled from carbon emissions.
In this context, the EoCoE initiative holds a strategic position that intersects the sectors of energy transformation and exascale computations. Drawing upon its expertise and established role bridging high-performance computing (HPC) and renewable energy technologies, the project aims to channel the potential of exascale infrastructure into driving the energy transition. Leveraging prior investments in Centers of Excellence (CoE), the Energy-oriented CoE (EoCoE) consortium has cultivated 8 years of experience uniting world-leading research groups across pivotal low-carbon energy domains encompassing materials, hydrology, fusion, and wind energy production, alongside computational science experts. This diverse amalgamation equips EoCoE to navigate multifaceted technical challenges associated with harnessing exascale computing capabilities, encompassing architecture heterogeneity, code scalability, performance resilience, intricate workflow management, and exascale numerical linear algebra, among other facets. EoCoE's unrelenting focus on practical applications with substantial user communities adds an impactful dimension to its endeavors. The project focuses on five distinct lighthouse applications chosen judiciously based on their feasible exascale goals, highlighting EoCoE's commitment to tangible outcomes;
EoCoE-II
In the phase II of the EoCoE project, the SDL Quantum Materials (SDLQM) coordinated the Work Package 1 (WP1). This was the largest work package of the project which included all the five scientific challenges of EoCoE.
- Wind for Energy
- Meteorology for Energy
- Materials for Energy
- Water for Energy
- Fusion for Energy
In addition to managing WP1, SDLQM actively collaborated with the ENEA and CNR partners within the Materials for Energy Scientific Challenge to port the libNEGF code to GPUs and increase its scaling to pre-exascale standards. The description of the breakdown of the EoCoE project in technical and scientific challenges and relative workpackages can be found at https://www.eocoe.eu/wp-breakdown/
The phase II of the EoCoE project ended in June 2022. The partners of the EoCoE consortium submitted a new proposal in 2023 in response to a EuroHPC JU call that is part of the 2023 Work Programme. The project was approved and the phase III of the project has begun on January 1st 2024.
EoCoE-III
The new EoCoE-III project proposal, positioned as a Center of Excellence at the forefront of the exascale era, holds a central vision to develop comprehensive exascale applications that drive groundbreaking energy science advancements within pivotal low-carbon sectors. A primary objective lies in showcasing the remarkable potential of exascale computing within the energy domain. Firstly, employing a collaborative co-design approach encompassing library developers and HPC technology providers, the project aims to deliver fully functional exascale lighthouse production applications attaining optimal performance on the European exascale infrastructure. This endeavor resonates with objectives emphasizing operational excellence and performance optimization. Secondly, the project aims to underscore the scientific and societal significance of these applications through the execution of five exascale simulations, each illuminating the achievement of significant scientific milestones by harnessing the exascale architecture to its fullest extent.
Lastly, the project plans to expand upon the extensive network cultivated over the initial eight years of EoCoE. This network spans research groups, influential stakeholders within the EC, and the private sector through a robust partnership with the esteemed European Energy Research Alliance (EERA). Through these concerted efforts, the project seeks to foster widespread adoption of HPC and simulation techniques, thereby contributing to the overarching European energy transition and uniting a diverse community comprising both academic and industrial users.
In this new project, SDLQM leads the Work Package 2 (WP2) with the overarching objective of enhancing the libNEGF library, culminating in the creation of a dynamic quantum simulation tool with proficiency in managing optoelectronic hetero-structures based on 2D materials, bolstered by DFT level precision. This advancement encompasses the intricate interplay of factors such as light-carrier interactions, electron-phonon scattering, and the influence of excitonic effects. Realizing this vision necessitates a multifaceted approach: transforming the libNEGF code into a scalable entity capable of seamlessly operating on both pre-exascale and forthcoming exascale systems. This transformation encompasses the development of pioneering algorithms, innovative data distribution strategies, and a repository of platform-aware kernels.
To validate the tool's potential in the realm of exascale, libNEGF will be subjected to rigorous assessment through experimentation on selected structures, notably the MoS2/graphene multilayers. These selected structures encompass diverse compositions and transport orientations, thus reflecting real-world complexities. The results of these tests will illuminate the tool's proficiency in discerning exciton splitting capabilities and quantifying internal quantum efficiencies. This undertaking will mark a pioneering accomplishment, as it heralds the premiere demonstration of NEGF simulations conducted on a grand scale encompassing hetero-structures of this nature.