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

社会重要的能量收集方法的发展，如电子束或光子学，需要详细了解新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，这样的科学努力需要开发精确的模拟技术，并且有效地使用底层超级计算机硬件至关重要。该项目通过实施新技术来描述量子力学电子-电子相互作用和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的发展，可以推动科学的发展，为下一代超级计算机准备量子力学模拟。应用这些先进的模拟来模拟对能量收集具有重要意义的复杂系统，进一步推动了计算科学界实现促进国家繁荣和福利的目标。该项目将这些技术免费提供给广泛的社区，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来受益于当前科学障碍的两种可能解决方案所产生的协同效应：交换和相关性的描述的基础上的远程校正和混合泛函，甚至可以扩展到具有数千个电子的大型系统的实施和应用。描述非绝热动力学的实施和应用研究长期的激子动力学过程中，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。这些近似的可靠性和它们的计算成本的扩展系统的实际相关性，包括复杂的异构系统，如生物分子界面的知识，是先进的这项研究。这些努力包括建立，增加，并在一个经常性的暑期学校中培养一个熟练的社区，特别是美国的研究人员。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和数学与物理科学理事会的材料研究部获得资金。该奖项反映了NSF的法定使命，并被认为值得通过以下方式支持：使用基金会的知识价值和更广泛的影响审查标准进行评估。

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.