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  • Perspective
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Shifting sands of hardware and software in exascale quantum mechanical simulations

Nature Reviews Physics volume 7, pages 378–387 (2025)Cite this article

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Abstract

The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale computing has been marked by a steady increase in computational power, it is accompanied by a shift towards heterogeneous architectures, with graphical processing units (GPUs) in particular gaining a dominant role. The exascale era therefore demands a fundamental shift in software development strategies. This Perspective examines the changing landscape of hardware and software for exascale computing, highlighting the limitations of traditional algorithms and software implementations in light of the increasing use of heterogeneous architectures in high-end systems. We discuss the challenges of adapting quantum chemistry software to these new architectures, including the fragmentation of the software stack, the need for more efficient algorithms (including reduced precision versions) tailored for GPUs, and the importance of developing standardized libraries and programming models.

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Acknowledgements

The authors acknowledge partial support from the European Centre of Excellence in Exascale Computing TREX — Targeting Real Chemical Accuracy at the Exascale. This project has received funding in part from the European Union’s Horizon 2020 — Research and Innovation Program — under grant agreement no. 952165.

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  1. MESA+ Institute for Nanotechnology, University of Twente, Enschede, The Netherlands

    Ravindra Shinde & Claudia Filippi

  2. Laboratoire de Chimie et Physique Quantiques (LCPQ), Université de Toulouse (UPS) and CNRS, Toulouse, France

    Anthony Scemama

  3. UVSQ, Université Paris-Saclay, Guyancourt, France

    William Jalby

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Shinde, R., Filippi, C., Scemama, A. et al. Shifting sands of hardware and software in exascale quantum mechanical simulations. Nat Rev Phys 7, 378–387 (2025). https://doi.org/10.1038/s42254-025-00823-7

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