Collaborative Proposal: Frameworks: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

合作提案：框架：可持续开源量子动力学和光谱软件

• 批准号: 2103902
• 负责人: Sharon Hammes-Schiffer
• 金额: $ 65万
• 依托单位: Yale University
• 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: 2022-08-01 至 2023-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2103902&HistoricalAwards=false
• 关键词: Collaborative; Proposal; Frameworks; Sustainable; Open

With support from the Office of Advanced Cyberinfrastructure and the Division of Chemistry at NSF, Professor Li and his team will work to expand the capabilities of the open-source software platform, Chronus Quantum (ChronusQ), to include time-resolved spectroscopy for supporting quantum chemistry calculations. The new capabilities will include novel computational methods to provide unprecedented capabilities to simulate chemical processes of electrons and nuclei that exhibit quantum behaviors. The physical insights gleaned through applications of ChronusQ underlie the advancement of new technologies that are crucial to sustainable energy, catalysis, quantum computing, and other applications that can immediately impact society. This project provides a mechanism for advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry. The collaborative academic research serves as a test ground for identifying and deploying ways that the scientific community as a whole can both increase awareness of the importance of active engagement in professional skill development for graduate students and post-doctoral scholars, and develop tools to facilitate professional development in an academic setting.ChronusQ seamlessly integrates time-dependent quantum mechanical theories, spectral analysis tools, and modular high-performance numerical libraries that are highly parallelized, extensible, reusable, community-driven, and open-sourced. The Team develops in ChronusQ the complete time-dependent quantum description of coupled nuclear and electronic dynamics within the time-dependent density functional theory and equation-of-motion coupled cluster framework. The project enables computational studies of ultrafast time-resolved spectroscopies and simulations of chemical processes in the strongly nonadiabatic regime. Software modules are bolstered by algebraic and integral acceleration engines that can make it feasible to simulate fully quantum mechanically molecular dynamics. The collaborative project advances the theoretical description of quantum dynamics across time scales, bridging the attosecond and subnanosecond regimes, enabling the development of spectroscopic technologies to probe molecular and materials properties with state specificity that is beyond the Born-Oppenheimer approximation.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.

在高级网络基础设施办公室和NSF的化学部门的支持下，Li和他的团队将努力扩大开源软件平台Chronus Quantum（Chronusq）的能力，包括时间分辨的光谱光谱用于支持量子化学计算。新功能将包括新的计算方法，以提供前所未有的能力，以模拟表现出量子行为的电子和核的化学过程。通过Chronusq的应用获得的物理见解是基于对可持续能源，催化，量子计算和其他可能立即影响社会的应用至关重要的新技术的发展。该项目为无机，理论，物理和材料化学领域的高级跨学科教育和培训提供了一种机制。协作学术研究是确定和部署科学界整个方式的测试基础，这既可以提高对研究生积极参与专业技能发展的重要性的认识，并可以提高专业学者的学者，并开发工具，以促进专业发展的学术环境中的学术环境中的高度依赖性量子依赖性量子依赖性量子，并依赖于时间依赖性的量子，并依赖于时间依赖性的量子，并建立了谱图，以及模拟的特定工具，以及模拟的特定工具，以及模拟的特征，以及适用于时间的机械设置，以及适用于时间依赖性的设置，以及适用于时间依赖性的量子设置，以及适用于时间依赖性的量子设置，以及适用于时间依赖性的量子设置，以及适用于时间依赖性的设置，以及适用于学术环境，以及适用于学术环境，以及适用于学术环境，以及调整量的量子设置。并行，可延伸，可重复使用，由社区驱动和开源。该团队在Chronusq中开发了耦合核和电子动力学的完整时间依赖性量子描述，并在时间依赖性密度功能理论和运动方程耦合群集框架中。该项目实现了超快时间分辨光谱的计算研究和强烈非绝热状态中化学过程的模拟。软件模块由代数和积分加速发动机增强，这些加速发动机可以使其可行以模拟完全量子的机械分子动力学。协作项目推进了跨时间尺度的量子动态的理论描述，桥接了attsocent和subnansecond制度，使光谱技术的发展能够探测分子和材料的特殊性，具有国家特异性，这超出了Born-oppenheimer的近似值，这反映了NSF的宣传，并且已经反映了nsf的宣传。优点和更广泛的影响审查标准。

项目成果

Solvent Induced Proton Polarization within the Nuclear−Electronic Orbital Framework

核电子轨道框架内溶剂诱导质子极化

• DOI: 10.1021/acs.jpclett.3c00471
• 发表时间: 2023
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Lambros, Eleftherios;Link, Benjamin;Chow, Mathew;Hammes-Schiffer, Sharon;Li, Xiaosong
• 通讯作者: Li, Xiaosong