Gavini, V;
Baroni, S;
Blum, V;
Bowler, DR;
Buccheri, A;
Chelikowsky, JR;
Das, S;
... Perez, D; + view all
(2023)
Roadmap on electronic structure codes in the exascale era.
Modelling and Simulation in Materials Science and Engineering
, 31
(6)
, Article 063301. 10.1088/1361-651X/acdf06.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Roadmap on electronic structure codes in the exascale era |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-651X/acdf06 |
| Publisher version: | http://dx.doi.org/10.1088/1361-651X/acdf06 |
| Language: | English |
| Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. © 2023 The Author(s). Published by IOP Publishing Ltd |
| Keywords: | electronic structure calculations, modeling and simulation, materials science |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10176040 |
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