SI2-SSI: Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

SI2-SSI：可持续开源量子动力学和光谱软件

• 批准号: 1663636
• 负责人: Xiaosong Li
• 金额: $ 150万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2021-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1663636&HistoricalAwards=false
• 关键词: SI2; SSI; Sustainable; Open; Source

Advances in experimental techniques that use multiple light sources to probe chemical systems provide unprecedented ability to understand the evolution of important and interesting chemical processes. Theory and simulation are essential to extract the maximum amount of information from these experiments. Thus, there is a strong need for user-friendly computer programs to model these processes and to provide physical insights to experimentalists. To this end, this project is developing an innovative software package (ChronusQ) capable of modeling many types of experimental measurements that involve matter interacting with multiple incident light sources. The physical insights gleaned through application of ChronusQ will be useful for the advancement of renewable energy and information technologies. In addition, given the nature of the project, students and postdocs will have unique opportunities to gain experience in high performance computing software development through direct collaborations with engineers from industrial partnerships The overarching goal of the proposed activity is to develop an innovative software platform, namely Chronus Quantum (ChronusQ), which is capable of modeling different types of time resolved multidimensional spectral signals using quantum electronic and nuclear dynamics. ChronusQ performs quantum dynamic simulations of the same light and matter interactions that occur in time resolved multidimensional spectroscopies directly in the time domain. The time correlated experimental observables required to model multidimensional spectra can then be extracted from these simulations. By providing a time dependent, state specific interpretation for the chemical dynamics encoded in multidimensional spectra, the proposed development will aid in the design of new molecules and materials that exhibit the desirable optical characteristics, with the potential for transformative impact in the broader scientific community and beyond. The ChronusQ software represents the next frontier for innovations in computational spectroscopy, which will have a far reaching impact on education and research in multidisciplinary scientific communities including chemistry, physics, nanoscience and surface science, and other fields relying on these cutting edge spectroscopic methods.

利用多光源探测化学体系的实验技术进展 提供前所未有的能力来理解重要和有趣的化学过程的演变。 理论和模拟对于从这些实验中提取最大量的信息至关重要。 因此，迫切需要用户友好的计算机程序来模拟这些过程并为实验人员提供物理见解。 为此，该项目正在开发一个创新的软件包（ChronusQ），能够对涉及与多个入射光源相互作用的物质的许多类型的实验测量进行建模。通过应用ChronusQ收集的物理见解将有助于可再生能源和信息技术的发展。此外，鉴于该项目的性质，学生和博士后将有独特的机会，通过与工业伙伴关系的工程师直接合作，获得高性能计算软件开发的经验。拟议活动的总体目标是开发一个创新的软件平台，即Chronus Quantum。（ChronusQ），其能够使用量子电子和核动力学对不同类型的时间分辨多维光谱信号进行建模。ChronusQ对直接在时域中时间分辨多维光谱中发生的相同光和物质相互作用进行量子动力学模拟。 然后，可以从这些模拟中提取多维光谱建模所需的时间相关的实验观测值。通过为多维光谱中编码的化学动力学提供时间依赖性，状态特定的解释，拟议的开发将有助于设计表现出理想光学特性的新分子和材料，并有可能在更广泛的科学界及其他领域产生变革性影响。ChronusQ软件代表了计算光谱学创新的下一个前沿，这将对多学科科学界的教育和研究产生深远的影响，包括化学，物理，纳米科学和表面科学，以及依赖于这些尖端光谱方法的其他领域。

项目成果

Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex

振动动力学对双核铂配合物中激发态电子相干性的作用

• DOI: 10.1021/acs.jpca.8b01352
• 发表时间: 2018
• 期刊: The Journal of Physical Chemistry A
• 作者: Radler, Joseph J.;Lingerfelt, David B.;Castellano, Felix N.;Chen, Lin X.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Embedding non-collinear two-component electronic structure in a collinear quantum environment

在共线量子环境中嵌入非共线双组分电子结构

• DOI: 10.1063/1.5092628
• 发表时间: 2019
• 期刊: The Journal of Chemical Physics
• 作者: Hoyer, Chad E.;Williams-Young, David B.;Huang, Chen;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Reinforcement Learning Configuration Interaction

强化学习配置交互

• DOI: 10.1021/acs.jctc.1c00010
• 发表时间: 2021
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Goings, Joshua J.;Hu, Hang;Yang, Chao;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation

实时瞬态核电子轨道方法：超越玻恩奥本海默近似的动力学

• DOI: 10.1021/acs.jpclett.0c00701
• 发表时间: 2020
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Zhao, Luning;Tao, Zhen;Pavošević, Fabijan;Wildman, Andrew;Hammes-Schiffer, Sharon;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

使用时间对磁力进行建模 – 光吸收 – 依赖复数广义 Hartree – Fock

• DOI: 10.1002/cptc.201900161
• 发表时间: 2019
• 期刊: ChemPhotoChem
• 影响因子: 3.7
• 作者: Stetina, Torin F.;Sun, Shichao;Williams‐Young, David B.;Li, Xiaosong
• 通讯作者: Li, Xiaosong