Roadmap on Electronic Structure Codes in the Exascale Era

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.

Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected])

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• Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling properties
• Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory
• Multiscale Biomolecular Simulations in the Exascale Era
• Picocavity-Enhanced Raman Spectroscopy of Physisorbed H${}_2$ and D${}_2$ Molecules
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Towards dislocation-driven quantum interconnects
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange