Elements: The PERTURBO Package: A Community Code for Electron Interactions and Dynamics in Materials

学术界和工业界的科学家正在研究越来越复杂的材料。同时，新颖的实验探针使人们能够前所未有地表征支配材料性能的微观相互作用。该项目支持开发未来版本的PERTURBO，这是一个开放源码软件，用于研究电子在下一代复杂材料中的相互作用和运动，其中考虑到它们复杂的原子和电子结构以及实验探测器中电场和磁场的影响。PERTURBO提供了一套可靠的、经过广泛验证的、可持续的、面向用户的准确计算工具。它的工作流程可以定量准确地预测各种常规和量子材料中的电子相互作用和动力学，应用于电子学、光电子学、能源、传感、计算和量子技术。该软件面向学术界、国家实验室和工业领域的用户，并利用当前和未来几代高性能计算机。PERTURBO项目填补了美国未来科学技术发展所需的科学软件的一个重要空白，从而服务于NSF的科学使命，使美国处于材料和设备研究的前沿。PERTURBO项目能够准确研究复杂材料中的电子动力学，并提供工具来解释最先进的输运和光谱实验。这个项目开发了新的理论和计算方法，使用一个统一的框架来预测传统材料和量子材料中电子、声子、自旋和激发态的相互作用和动力学。它还提高了PERTURBO的性能和内存使用率，扩大了社区参与和与网络基础设施的集成，并开发了GPU并行化和机器学习功能。这些努力使PERTURBO高效、可持续、与现代软件工程范例兼容，并为下一代艾级和GPU超级计算机做好了准备。我们的愿景是确保PERTURBO成为材料中电子动力学第一性原理研究的首选计算工具，在这个为期3年的项目期间过渡到拥有数千用户和许多联合开发人员的社区代码。PERTURBO提供的新工作流程既促进了基础科学(材料科学、物理和化学)的发展，也促进了电子、光电子学、能源、传感、计算和量子技术的应用。该提议通过计算机和信息科学与工程局的高级网络基础设施办公室以及数学和物理科学局的材料研究部获得资金。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Scientists in academia and industry are studying increasingly complex materials. Meanwhile, novel experimental probes enable unprecedented characterization of the microscopic interactions governing materials properties. This project supports the development of future versions of PERTURBO, an open-source software to study how electrons interact and move in the next generation of complex materials, which takes into account their complex atomic and electronic structures and the effects of electric and magnetic fields in the experimental probes. PERTURBO provides a set of accurate computational tools that are robust, extensively validated, sustainable, and user-oriented. Its workflows can predict with quantitative accuracy the electron interactions and dynamics in a wide range of conventional and quantum materials, with applications in electronics, optoelectronics, energy, sensing, computing, and quantum technologies. The software targets users in academia, national laboratories and industry, and leverages the current and future generations of high-performance computers. PERTURBO fills an important gap in the scientific software needed for the future development of science and technology in the United States, thus serving NSF's science mission and placing the country at the leading edge of materials and device research.PERTURBO project enables accurate studies of electron dynamics in complex materials and provides tools to interpret state-of-the-art transport and spectroscopy experiments. This project develops new theory and computational methods to predict the interactions and dynamics of electrons, phonons, spin, and excited states, in both conventional and quantum materials, using a unified framework. It additionally improves PERTURBO’s performance and memory usage, expands community engagement and integration with the cyberinfrastructure, and develops GPU parallelization and machine-learning functionalities. These efforts make PERTURBO efficient, sustainable, compatible with modern paradigms of software engineering, and prepared for the next generation of exascale and GPU supercomputers. The vision is to ensure that PERTURBO becomes the computational tool of choice for first-principles studies of electron dynamics in materials, transitioning during this 3-year project to a community code with thousands of users and many co-developers. The new workflows provided by PERTURBO advance both basic sciences (materials science, physics and chemistry) and applications in electronics, optoelectronics, energy, sensing, computing, and quantum technologies.This proposal receives funds through the Office of Advanced Cyberinfrastructure in the Computer and Information Science and Engineering Directorate and the Division of Materials Research in the Mathematical and Physical Sciences Directorate.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.