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.

中文翻译：

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Exascale 时代电子结构码的路线图

电子结构计算有助于为各种分子和固态系统的一系列物理和化学性质提供许多重要的见解。它们对各个领域的重要性，包括材料科学、化学科学、计算化学和器件物理学，大量可用的公共超级计算资源用于这些计算，这凸显了它们的重要性。随着我们进入 exascale 时代，增加模拟数量、规模和精度的激动人心的新机会出现了。然而，为了实现这些承诺，电子结构软件开发人员社区首先必须解决与有效使用严重依赖大规模并行性和硬件加速器的新架构有关的许多挑战。该路线图对电子结构计算的最新技术以及社区正在追求的各种新方向进行了广泛的概述。它涵盖了 14 种电子结构代码，介绍了它们的现状、未来五年的发展重点，以及它们应对挑战和利用百亿亿次计算出现所带来的机遇的计划。