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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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