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Simulation Winter Conference

作者： Anastasia Anagnostou Simon J. E. Taylor Nura Tijjani Abubakar Tamas Kiss James DesLauriers Gregoire Gesmier Gabor Terstyanszky Peter Kacsuk Jozsef Kovacs Modelling & Simulation Group Brunel University London Uxbridge UK Centre for Parallel Computing Faculty of Science and Technology University of Westminster London UK Hungarian Academy of Science Institute for Computer Science and Control (MTA SZTAKI) Budapest HUNGARY

ISBN: (数字)9781728132839

ISBN: (纸本)9781728120522

There is growing number of research efforts in developing auto-scaling algorithms and tools for cloud resources. Traditional performance metrics such as CPU, memory and bandwidth usage for scaling up or down resources are not sufficient for all applications. For example, modeling and simulation experimentation is usually expected to yield results within a specific timeframe. In order to achieve this, often the quality of experiments is compromised either by restricting the parameter space to be explored or by limiting the number of replications required to give statistical confidence. In this paper, we present early stages of a deadline-based simulation experimentation framework using a micro-services auto-scaling approach. A case study of an agent-based simulation of a population physical activity behavior is used to demonstrate our framework.

关键词： Containers Cloud computing Computational modeling Monitoring Measurement Runtime Tools

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RAIL: Risk-Averse Imitation Learning 17

RAIL: Risk-Averse Imitation Learning

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17th International Conference on Autonomous Agents and Multiagent Systems, AAMAS 2018

作者： Santara, Anirban Naik, Abhishek Ravindran, Balaraman Das, Dipankar Mudigere, Dheevatsa Avancha, Sasikanth Kaul, Bharat Intel Labs India Indian Institute of Technology Kharagpur United States Department of CSE Robert Bosch Centre for Data Science and AI Indian Institute of Technology Madras United States Parallel Computing Lab - Intel Labs India

ISBN: (纸本)9781510868083

Imitation learning algorithms learn viable policies by imitating an expert's behavior when reward signals are not available. Generative Adversarial Imitation Learning (GALL) is a state-of-the-art algorithm for learning policies when the expert's behavior is available as a fixed set of trajectories. We evaluate in terms of the expert's cost function and observe that the distribution of trajectory-costs is often more heavy-tailed for GAIL-agents than the expert at a number of benchmark continuous-control tasks. Thus, high-cost trajectories, corresponding to tail-end events of catastrophic failure, are more likely to be encountered by the GAIL-agents than the expert. This makes the reliability of GAIL-agents questionable when it comes to deployment in risk-sensitive applications like robotic surgery and autonomous driving. In this work, we aim to minimize the occurrence of tail-end events by minimizing tail risk within the GALL framework. We quantify tail risk by the Conditional-Value-at-Risk (CVaR) of trajectories and develop the Risk-Averse Imitation Learning (RALL) algorithm. We observe that the policies learned with RAIL show lower tail-end risk than those of vanilla GAIL. Thus, the proposed RALL algorithm appears as a potent alternative to GALL for improved reliability in risk-sensitive applications. © 2018 International Foundation for Autonomous Agents and Multiagent Systems (***). All rights reserved.

关键词： Reinforcement learning

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A Comparison of Techniques for Solving the Poisson Equation in CFD

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民用飞机设计与研究 2017年第3期 85-94页

作者： Nick Brown Edinburgh Parallel Computing Centre The University of Edinburgh

CFD is a ubiquitous technique central to much of computational simulation such as that required by aircraft *** of the Poisson equation occurs frequently in CFD and there are a number of possible approaches one may *** dynamical core of the MONC atmospheric model is one example of CFD which requires the solving of the Poisson equation to determine pressure *** this aspect of the model has been very time consuming and so it is important to consider how we might reduce the runtime *** this paper we survey the different approaches implemented in MONC to perform the pressure *** to take advantage of large scale,modern,HPC machines,we are concerned with the computation and communication behaviour of the available techniques and in this text we focus on direct FFT and indirect iterative *** addition to describing the implementation of these techniques we illustrate on up to 32768 processor cores of a Cray XC30 both the performance and scalability of our *** runtime is not the only measure so we also make some comments around the stability and accuracy of *** result of this work are a number of techniques,optimised for large scale HPC systems,and an understanding of which is most appropriate in different situations.

关键词：飞行器设计方案飞机理论研究

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PRESEnCE: Performance Metrics Models for Cloud SaaS Web Services

PRESEnCE: Performance Metrics Models for Cloud SaaS Web Serv...

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IEEE International Conference on Cloud computing, CLOUD

作者： Abdallah Ali Zainelabden Abdallah Ibrahim Muhammad Umer Wasim Sebastien Varrette Pascal Bouvry FSTC-CSCIILIAS-Parallel Computing and Optimization Group (PCOG) University of Luxembourg Esch-sur-Alzette Luxembourg Interdisciplinary Centre for Security Reliability and Trust (SnT)

Cloud services are delivered to cloud customers on a pay-per-use model by the Cloud Services Providers (CSPs). CSP is using Service Level Agreements (SLAs) to define the quality of the provided services. Unfortunately, a standard mechanism does not exist to verify and assure that delivered services satisfy the signed SLA agreement. In this context, an automatic framework named PRESENCE was introduced to define a set of Common performance metrics handled by a set of agents within a customized client (called the Auditor) for measuring the behaviour of cloud applications on top of a given CSP. In this paper, one of the components of the PRESENCE framework dedicated to the provision of stochastic models for selected performance metrics is presented. More precisely, 11 generated models are depicted and analysed, out of which 90, 91% accurately represent Web Service (WS) performance metrics for four representatives SaaS components used for the validation of the PRESENCE approach.

关键词： Quality of service Cloud computing Adaptation models Benchmark testing Web services Performance evaluation

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ShenTu: Processing Multi-Trillion Edge Graphs on Millions of Cores in Seconds 18

ShenTu: Processing Multi-Trillion Edge Graphs on Millions of...

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ACM/IEEE International Conference for High Performance computing, Networking, Storage, and Analysis

作者： Heng Lin Xiaowei Zhu Bowen Yu Xiongchao Tang Wei Xue Wenguang Chen Lufei Zhang Torsten Hoefler Xiaosong Ma Xin Liu Weimin Zheng Jingfang Xu Tsinghua University and Fma Technology Tsinghua University and Qatar Computing Research Institute Tsinghua University State Key Laboratory of Mathematical Engineering and Advanced Computing ETH Zurich Qatar Computing Research Institute National Research Centre of Parallel Computer Engineering and Technology Beijing Sogou Technology Development Co. Ltd

ISBN: (纸本)9781538683859

Graphs are an important abstraction used in many scientific fields. With the magnitude of graph-structured data constantly increasing, effective data analytics requires efficient and scalable graph processing systems. Although HPC systems have long been used for scientific computing, people have only recently started to assess their potential for graph processing, a workload with inherent load imbalance, lack of locality, and access irregularity. We propose ShenTu ⁸ the first general-purpose graph processing framework that can efficiently utilize an entire Petascale system to process multi-trillion edge graphs in seconds. ShenTu embodies four key innovations: hardware specialization, supernode routing, on-chip sorting, and degree-aware messaging, which together enable its unprecedented performance and scalability. It can traverse a record-size 70-trillion-edge graph in seconds. Furthermore, ShenTu enables the processing of a spam detection problem on a 12-trillion edge Internet graph, making it possible to identify trustworthy and spam webpages directly at the fine-grained page level.

关键词： Random access memory Servers Data analysis Supercomputers Task analysis Computer architecture Optimization supercomputer task analysis random access machine Computer Architecture Servers Data analysis core Core samples Scalability Edge of a figure or solid Unsolicited electronic mail

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Assessing Trustworthy AI in Times of COVID-19: Deep Learning for Predicting a Multiregional Score Conveying the Degree of Lung Compromise in COVID-19 Patients

IEEE Transactions on Technology and Society

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IEEE Transactions on Technology and Society 2022年第4期3卷 272-289页

作者： Allahabadi, Himanshi Amann, Julia Balot, Isabelle Beretta, Andrea Binkley, Charles Bozenhard, Jonas Bruneault, Frederick Brusseau, James Candemir, Sema Cappellini, Luca Alessandro Chakraborty, Subrata Cherciu, Nicoleta Cociancig, Christina Coffee, Megan Ek, Irene Espinosa-Leal, Leonardo Farina, Davide Fieux-Castagnet, Genevieve Frauenfelder, Thomas Gallucci, Alessio Giuliani, Guya Golda, Adam Van Halem, Irmhild Hildt, Elisabeth Holm, Sune Kararigas, Georgios Krier, Sebastien A. Kuhne, Ulrich Lizzi, Francesca Madai, Vince I. Markus, Aniek F. Masis, Serg Mathez, Emilie Wiinblad Mureddu, Francesco Neri, Emanuele Osika, Walter Ozols, Matiss Panigutti, Cecilia Parent, Brendan Pratesi, Francesca Moreno-Sanchez, Pedro A. Sartor, Giovanni Savardi, Mattia Signoroni, Alberto Sormunen, Hanna-Maria Spezzatti, Andy Srivastava, Adarsh Stephansen, Annette F. Theng, Lau Bee Tithi, Jesmin Jahan Tuominen, Jarno Umbrello, Steven Vaccher, Filippo Vetter, Dennis Westerlund, Magnus Wurth, Renee Zicari, Roberto V. Ey Netherlands Enterprise Intelligence Department Amsterdam1083 HP Netherlands Eth Zurich Health Ethics and Policy Lab Department of Health Sciences and Technology Zürich8092 Switzerland Center for Diplomatic and Strategic Studies Postgraduate Studies in Diplomacy and International Relations Paris75015 France Pisa56124 Italy Hackensack Meridian Health Bioethics Center EdisonNJ08820 United States University of Oxford Faculty of Philosophy OxfordOX2 6GG United Kingdom Collège André- Laurendeau Philosophie Department MontrealQCH8N 2J4 Canada Université du Québec À Montréal École des Médias MontrealQCH2L 2C4 Canada Pace University Philosophy Department New YorkNY10038 United States The Ohio State University Wexner Medical Center Department of Radiology ColumbusOH43210 United States Humanitas Research Hospital Department of Radiology Milan20089 Italy Humanitas University Department of Biomedical Sciences Milan20089 Italy University of New England Faculty of Science Agriculture Business and Law ArmidaleNSW2351 Australia University of Technology Sydney Faculty of Engineering and Information Technology SydneyNSW2007 Australia Scuola Superiore Sant'Anna European Centre of Excellence on the Regulation of Robotics and Ai Pisa56127 Italy University of Bremen Group of Computer Architecture Bremen28359 Germany New York University Grossman School of Medicine Division of Infectious Diseases and Immunology Department of Medicine New YorkNY10016 United States Digital Institute Ai Research Section Stockholm16731 Sweden Arcada University of Applied Sciences Department of Business Management and Analytics Helsinki00550 Finland University of Brescia Radiological Sciences and Public Health Department of Medical and Surgical Specialties Brescia25121 Italy Sncf Reseau Sa Ethique Groupe La Plaine93418 France Institute of Diagnostic and Interventional Radiology University Hospital Zurich Zürich8091 Switzerland Eindhoven University of Tech

This article's main contributions are twofold: 1) to demonstrate how to apply the general European Union's High-Level Expert Group's (EU HLEG) guidelines for trustworthy AI in practice for the domain of healthcare and 2) to investigate the research question of what does 'trustworthy AI' mean at the time of the COVID-19 pandemic. To this end, we present the results of a post-hoc self-assessment to evaluate the trustworthiness of an AI system for predicting a multiregional score conveying the degree of lung compromise in COVID-19 patients, developed and verified by an interdisciplinary team with members from academia, public hospitals, and industry in time of pandemic. The AI system aims to help radiologists to estimate and communicate the severity of damage in a patient's lung from Chest X-rays. It has been experimentally deployed in the radiology department of the ASST Spedali Civili clinic in Brescia, Italy, since December 2020 during pandemic time. The methodology we have applied for our post-hoc assessment, called Z-Inspection®, uses sociotechnical scenarios to identify ethical, technical, and domain-specific issues in the use of the AI system in the context of the pandemic. © 2020 IEEE.

关键词： COVID-19

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Genomic investigations of unexplained acute hepatitis in children

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Nature 2023年第7961期617卷 564-573页

作者： Morfopoulou, Sofia Buddle, Sarah Torres Montaguth, Oscar Enrique Atkinson, Laura Guerra-Assunção, José Afonso Moradi Marjaneh, Mahdi Zennezini Chiozzi, Riccardo Storey, Nathaniel Campos, Luis Hutchinson, J. Ciaran Counsell, John R. Pollara, Gabriele Roy, Sunando Venturini, Cristina Antinao Diaz, Juan F. Siam, Ala’a Tappouni, Luke J. Asgarian, Zeinab Ng, Joanne Hanlon, Killian S. Lennon, Alexander McArdle, Andrew Czap, Agata Rosenheim, Joshua Andrade, Catarina Anderson, Glenn Lee, Jack C. D. Williams, Rachel Williams, Charlotte A. Tutill, Helena Bayzid, Nadua Martin Bernal, Luz Marina Macpherson, Hannah Montgomery, Kylie-Ann Moore, Catherine Templeton, Kate Neill, Claire Holden, Matt Gunson, Rory Shepherd, Samantha J. Shah, Priyen Cooray, Samantha Voice, Marie Steele, Michael Fink, Colin Whittaker, Thomas E. Santilli, Giorgia Gissen, Paul Kaufer, Benedikt B. Reich, Jana Andreani, Julien Simmonds, Peter Alrabiah, Dimah K. Castellano, Sergi Chikowore, Primrose Odam, Miranda Rampling, Tommy Houlihan, Catherine Hoschler, Katja Talts, Tiina Celma, Cristina Gonzalez, Suam Gallagher, Eileen Simmons, Ruth Watson, Conall Mandal, Sema Zambon, Maria Chand, Meera Hatcher, James De, Surjo Baillie, Kenneth Semple, Malcolm Gracie Bellos, Evangelos Broderick, Claire Channon-Wells, Samuel De, Tisham D’Souza, Giselle Elorrieta, Leire Estramiana Estrada-Rivadeneyra, Diego Galassini, Rachel Habgood-Coote, Dominic Hamilton, Shea Jackson, Heather Kavanagh, James Marjaneh, Mahdi Moradi Menikou, Stephanie Nichols, Samuel Nijman, Ruud Patel, Harsita Pennisi, Ivana Powell, Oliver Reid, Ruth Vito, Ortensia Whittaker, Elizabeth Wilson, Clare Womersley, Rebecca Abdulla, Amina Darnell, Sarah Mustafa, Sobia Georgiou, Pantelis Manzano, Jesus-Rodriguez Moser, Nicolas Carter, Michael Tibby, Shane Cohen, Jonathan Davis, Francesca Kenny, Julia Wellman, Paul White, Marie Fish, Matthew Jennings, Aislinn Shankar-Hari Fidler, Katy Agranoff, Dan Richmond, Vivien Seal, Matthew Faust, Saul Owen, Dan Ensom, Ruth McKay, Sarah Mondo, Diana Shaji, Mariya Schra Infection Immunity and Inflammation Department Great Ormond Street Institute of Child Health University College London London United Kingdom Section for Paediatrics Department of Infectious Diseases Faculty of Medicine Imperial College London London United Kingdom Department of Microbiology Virology and Infection Control Great Ormond Street Hospital for Children NHS Foundation Trust London United Kingdom Section of Virology Department of Infectious Diseases Faculty of Medicine Imperial College London London United Kingdom University College London Mass Spectrometry Science Technology Platform Division of Biosciences University College London London United Kingdom Histopathology Department Great Ormond Street Hospital for Children NHS Foundation Trust London United Kingdom Research Department of Targeted Intervention Division of Surgery and Interventional Science University College London London United Kingdom Division of Infection and Immunity University College London London United Kingdom Gene Transfer Technology Group EGA-Institute for Women’s Health University College London London United Kingdom Genetics and Genomic Medicine Department Great Ormond Street Institute of Child Health University College London London United Kingdom Department of Neurodegenerative Disease Queen Square Institute of Neurology University College London London United Kingdom Wales Specialist Virology Centre Public Health Wales Microbiology Cardiff University Hospital of Wales Cardiff United Kingdom Department of Medical Microbiology Edinburgh Royal Infirmary Edinburgh United Kingdom Public Health Agency Northern Ireland Belfast United Kingdom School of Medicine University of St. Andrews St. Andrews United Kingdom Public Health Scotland Edinburgh United Kingdom West of Scotland Specialist Virology Centre Glasgow United Kingdom Micropathology Ltd University of Warwick Science Park Coventry United Kingdom Molecular and Cellular Immunology Great Ormond Street Institute of C

Since its first identification in Scotland, over 1,000 cases of unexplained paediatric hepatitis in children have been reported worldwide, including 278 cases in the UK1. Here we report an investigation of 38 cases, 6... 详细信息

Since its first identification in Scotland, over 1,000 cases of unexplained paediatric hepatitis in children have been reported worldwide, including 278 cases in the UK¹. Here we report an investigation of 38 cases, 66 age-matched immunocompetent controls and 21 immunocompromised comparator participants, using a combination of genomic, transcriptomic, proteomic and immunohistochemical methods. We detected high levels of adeno-associated virus 2 (AAV2) DNA in the liver, blood, plasma or stool from 27 of 28 cases. We found low levels of adenovirus (HAdV) and human herpesvirus 6B (HHV-6B) in 23 of 31 and 16 of 23, respectively, of the cases tested. By contrast, AAV2 was infrequently detected and at low titre in the blood or the liver from control children with HAdV, even when profoundly immunosuppressed. AAV2, HAdV and HHV-6 phylogeny excluded the emergence of novel strains in cases. Histological analyses of explanted livers showed enrichment for T cells and B lineage cells. Proteomic comparison of liver tissue from cases and healthy controls identified increased expression of HLA class 2, immunoglobulin variable regions and complement proteins. HAdV and AAV2 proteins were not detected in the livers. Instead, we identified AAV2 DNA complexes reflecting both HAdV-mediated and HHV-6B-mediated replication. We hypothesize that high levels of abnormal AAV2 replication products aided by HAdV and, in severe cases, HHV-6B may have triggered immune-mediated hepatic disease in genetically and immunologically predisposed children. © 2023, The Author(s).

关键词： Clinical microbiology Paediatric research

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

arXiv

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arXiv 2020年

作者： Kühne, Thomas D. Iannuzzi, Marcella Ben, Mauro Del Rybkin, Vladimir V. Seewald, Patrick Stein, Frederick Laino, Teodoro Khaliullin, Rustam Z. Schütt, Ole Schiffmann, Florian Golze, Dorothea Wilhelm, Jan Chulkov, Sergey Bani-Hashemian, Mohammad Hossein Weber, Valéry Borštnik, Urban Taillefumier, Mathieu Jakobovits, Alice Shoshana Lazzaro, Alfio Pabst, Hans Müller, Tiziano Schade, Robert Guidon, Manuel Andermatt, Samuel Holmberg, Nico Schenter, Gregory K. Hehn, Anna Bussy, Augustin Belleflamme, Fabian Tabacchi, Gloria Glöß, Andreas Lass, Michael Bethune, Iain Mundy, Christopher J. Plessl, Christian Watkins, Matt VandeVondele, Joost Krack, Matthias Hutter, Jürg Dynamics of Condensed Matter and Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry University of Zurich Winterthurerstrasse 190 ZürichCH-8057 Switzerland Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States IBM Research - Zurich Säumerstrasse 4 RüschlikonCH-8803 Switzerland Department of Chemistry McGill University CH-801 Sherbrooke St. West MontrealQCH3A 0B8 Canada Department of Materials ETH Zürich ZürichCH-8092 Switzerland Centre of Policy Studies Victoria University Melbourne Australia Department of Applied Physics Aalto University Otakaari 1 EspooFI-02150 Finland Institute of Theoretical Physics University of Regensburg Universitätsstraße 31 RegensburgD-93053 Germany School of Mathematics and Physics University of Lincoln Brayford Pool Lincoln United Kingdom Integrated Systems Laboratory ETH Zürich ZürichCH-8092 Switzerland Scientific IT Services ETH Zürich Zürich Switzerland ETH Zürich HPE Switzerland GmbH Basel Switzerland Intel Extreme Computing Software and Systems Zürich Switzerland Department of Computer Science and Paderborn Center for Parallel Computing Paderborn University Warburger Str. 100 PaderbornD-33098 Germany Department of Chemistry and Materials Science Aalto University P.O. Box 16100 Aalto00076 Finland Physical Science Division Pacific Northwest National Laboratory P. O. Box 999 RichlandWA99352 United States Department of Science and High Technology University of Insubria INSTM via Valleggio 9 ComoI-22100 Italy BASF SE Carl-Bosch-Straße 38 Ludwigshafen am RheinD-67056 Germany Hartree Centre Science and Technology Facilities Council United Kingdom Laboratory for Scientific Computing and Modelling Paul Scherrer Institute Villigen PSICH-5232 Switzerland

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. Copyright © 2020, The Authors. All rights reserved.

关键词： Electronic structure

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MiCADO - Towards a microservice-based cloud application-level dynamic orchestrator 8

MiCADO - Towards a microservice-based cloud application-leve...

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8th International Workshop on Science Gateways, IWSG 2016

作者： Visti, Hannu Kiss, Tamas Terstyanszky, Gabor Gesmier, Gregoire Winter, Stephen Centre for Parallel Computing University of Westminster London United Kingdom

In order to satisfy end-user requirements, many scientific and commercial applications require access to dynamically adjustable infrastructure resources. Cloud computing has the potential to provide these dynamic capabilities. However, utilising these capabilities from application code is not trivial and requires application developers to understand low-level technical details of clouds. This paper investigates how a generic framework can be developed that supports the dynamic orchestration of cloud applications both at deployment and at run-time. The advantages and challenges of designing such framework based on microservices is analysed, and a generic framework, called MiCADO - (Microservices-based Cloud Application-level Dynamic Orchestrator) is proposed. A first prototype implementation of MiCADO to support data intensive commercial web applications is also presented.

关键词： Application-level orchestration Cloud applications Container technologies Microservices-based architectures

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Roadmap on Electronic Structure Codes in the Exascale Era

arXiv

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arXiv 2022年

作者： Gavini, Vikram Baroni, Stefano Blum, Volker Bowler, David R. Buccheri, Alexander Chelikowsky, James R. Das, Sambit Dawson, William Delugas, Pietro Dogan, Mehmet Draxl, Claudia Galli, Giulia Genovese, Luigi Giannozzi, Paolo Giantomassi, Matteo Gonze, Xavier Govoni, Marco Gulans, Andris Gygi, François Herbert, John M. Kokott, Sebastian Kühne, Thomas D. Liou, Kai-Hsin Miyazaki, Tsuyoshi Motamarri, Phani Nakata, Ayako Pask, John E. Plessl, Christian Ratcliff, Laura E. Richard, Ryan M. Rossi, Mariana Schade, Robert Scheffler, Matthias Schütt, Ole Suryanarayana, Phanish Torrent, Marc Truflandier, Lionel Windus, Theresa L. Xu, Qimen Yu, Victor W.-Z. Perez, Danny Department of Mechanical Engineering University of Michigan Ann ArborMI48109 United States SISSA ISAS Trieste Trieste34136 Italy IOM-CNR Trieste Trieste34136 Italy Duke University DurhamNC27708 United States London Centre for Nanotechnology LondonWC1H 0AH United Kingdom WPI-MANA National Institute for Materials Science Ibaraki305-0044 Japan Humboldt-Universität zu Berlin Berlin10117 Germany McKetta Department of Chemical Engineering University of Texas at Austin AustinTX78712 United States Center for Computational Materials Oden Institute University of Texas at Austin AustinTX78712 United States Department of Physics University of Texas at Austin AustinTX78712 United States RIKEN Center for Computational Science Hyogo Kobe650-0047 Japan Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States Materials Science Division Argonne National Laboratory LemontIL60439 United States Université Grenoble Alpes MEM L_Sim GrenobleF-38000 France University of Udine Udine33100 Italy IMCN Université catholique de Louvain Louvain-la-neuve Belgium University of Latvia RīgaLV-1586 Latvia University of California DavisCA95616 United States Department of Chemistry & Biochemistry The Ohio State University ColumbusOH43210 United States Berlin14195 Germany Dynamics of Condensed Matter Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University D-33098 Germany Paderborn Center for Parallel Computing Paderborn University D-33098 Germany Department of Computational and Data Sciences Indian Institute of Science Karnataka Bengaluru560012 India Lawrence Livermore National Laboratory LivermoreCA94550 United States Department of Computer Science Paderborn University D-33098 Germany Centre for Computational Chemistry School of Chemistry University of Bristol BristolBS8 1TS United Kingdom Ames National Laboratory AmesIA50011 United States Iowa State University AmesIA50

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing. Copyright © 2022, The Authors. All rights reserved.

关键词： Electronic structure

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