Roadmap on electronic structure codes in the exascale era

V Gavini and S Baroni and V Blum and DR Bowler and A Buccheri and JR Chelikowsky and S Das and W Dawson and P Delugas and M Dogan and C Draxl and G Galli and L Genovese and P Giannozzi and M Giantomassi and X Gonze and M Govoni and F Gygi and A Gulans and JM Herbert and S Kokott and TD Kühne and KH Liou and T Miyazaki and P Motamarri and A Nakata and JE Pask and C Plessl and LE Ratcliff and RM Richard and M Rossi and R Schade and M Scheffler and O Schütt and P Suryanarayana and M Torrent and L Truflandier and TL Windus and QM Xu and VWZ Yu and D Perez, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 31, 063301 (2023).

DOI: 10.1088/1361-651X/acdf06

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.

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