Collaborative Research: Elements: GPU-accelerated First-Principles Simulation of Exciton Dynamics in Complex Systems

合作研究：要素：复杂系统中激子动力学的 GPU 加速第一性原理模拟

• 批准号: 2209857
• 负责人: Andre Schleife
• 金额: $ 30万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-08-15 至 2025-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2209857&HistoricalAwards=false
• 关键词: Collaborative; Research; Elements; GPU; accelerated

The development of societally-important energy harvesting approaches, such as photocatalysis or photovoltaics, requires detailed understanding of fast dynamics of electrons coupled with ions in novel materials. Modern supercomputers can help obtain such an understanding using sophisticated quantum-mechanical simulations. However, such a scientific effort requires accurate simulation techniques to be developed and efficient use of the underlying supercomputer hardware is crucial. This project meets these outstanding challenges by implementing novel techniques to describe the quantum-mechanical electron-electron interaction and interactions of electron dynamics with ions. Using and testing these new developments on graphical processing units advances science as it prepares quantum-mechanical simulations for next-generation supercomputers. Applying these advanced simulations to model complex systems of great importance for energy harvesting furthers the computational science community towards the goal of advancing national prosperity and welfare. The project makes these techniques freely available for a broad community, including documentation and tutorials, and trains the next generation of computational researchers through organizing summer schools and workshops.This project leverages a multi-organizational team to benefit from synergies that emerge from two possible solutions to current scientific barriers: Descriptions of exchange and correlation based on a long-range correction and on hybrid functionals that can scale favorably even for large systems with thousands of electrons are implemented and applied. Descriptions of non-adiabatic dynamics are implemented and applied to study long-term dynamics of excitons during which the interaction with the nuclei becomes important. Doing so within a cutting-edge electronic-structure code that runs efficiently on graphics processing units, provides a unique opportunity to compare accuracy, applicability to a broad range of systems, and computational cost. Knowledge on the reliability of these approximations and their computational cost for extended systems of practical relevance, including complex heterogeneous systems like semiconductor-molecule interfaces, are advanced by this research. The efforts include building, increasing, and growing a skilled community especially of US based researchers in a recurrent summer school.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.

光催化或光伏等对社会具有重要意义的能量收集方法的发展需要详细了解新型材料中电子与离子耦合的快速动力学。现代超级计算机可以通过复杂的量子力学模拟来帮助获得这样的理解。然而，这样的科学工作需要开发精确的模拟技术，并且高效使用底层超级计算机硬件至关重要。该项目通过采用新技术来描述量子力学电子-电子相互作用以及电子动力学与离子的相互作用来应对这些突出的挑战。在图形处理单元上使用和测试这些新开发成果可以推动科学进步，因为它为下一代超级计算机准备了量子力学模拟。应用这些先进的模拟来模拟对能量收集非常重要的复杂系统，可以进一步推动计算科学界实现促进国家繁荣和福利的目标。该项目向广泛的社区免费提供这些技术，包括文档和教程，并通过组织暑期学校和研讨会来培训下一代计算研究人员。该项目利用多组织团队从两种可能的解决方案产生的协同效应中受益克服当前的科学障碍：实现并应用了基于远程校正和混合泛函的交换和相关性描述，即使对于具有数千个电子的大型系统也可以有利地扩展。非绝热动力学的描述被实现并应用于研究激子的长期动力学，在此期间与原子核的相互作用变得重要。在图形处理单元上高效运行的尖端电子结构代码中这样做，提供了一个独特的机会来比较准确性、对广泛系统的适用性和计算成本。这项研究推进了有关这些近似的可靠性及其实际相关扩展系统（包括半导体分子界面等复杂异构系统）的计算成本的知识。这些努力包括在定期暑期学校中建立、增加和发展一个技术社区，特别是美国研究人员的社区。该提案通过计算机和信息科学与工程理事会的高级网络基础设施办公室以及美国材料研究部获得资金数学和物理科学理事会。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。