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.

使用多个光源探测化学系统的实验技术的进步为理解重要且有趣的化学过程的演变提供了前所未有的能力。 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，强烈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，该项目正在开发一种创新软件包（ChronusQ），能够对涉及物质与多个入射光源相互作用的多种类型的实验测量进行建模。通过 ChronusQ 的应用收集到的物理见解将有助于可再生能源和信息技术的进步。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合作伙伴的工程师直接合作来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)，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 对直接在时域中的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态模拟。 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实验观测值。通过为多维光谱中编码的化学动力学提供依赖于时间的、特定于状态的解释，拟议的开发将有助于设计具有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和社会中产生变革性影响。超过。 ChronusQ 软件代表了计算光谱学创新的下一个前沿，它将对化学、物理、纳米科学和表面科学以及依赖这些尖端光谱方法的其他领域等多学科科学界的教育和研究产生深远的影响。

项目成果

Real-Time Time-Dependent Electronic Structure Theory

实时瞬态电子结构理论

• DOI: 10.1021/acs.chemrev.0c00223
• 发表时间: 2020-09
• 期刊: Chemical Reviews
• 影响因子: 62.1
• 作者: Li, Xiaosong;Govind, Niranjan;Isborn, Christine;DePrince, A. Eugene;Lopata, Kenneth
• 通讯作者: Lopata, Kenneth

Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning

使用机器学习快速近从头计算势能面

• DOI: 10.1021/acs.jpca.2c02243
• 发表时间: 2022-06
• 期刊: The Journal of Physical Chemistry A
• 作者: Lu, Fenris;Cheng, Lixue;DiRisio, Ryan J.;Finney, Jacob M.;Boyer, Mark A.;Moonkaen, Pattarapon;Sun, Jiace;Lee, Sebastian J.;Deustua, J. Emiliano;Miller, Thomas F.;et al
• 通讯作者: et al

A flexible approach to vibrational perturbation theory using sparse matrix methods

使用稀疏矩阵方法的振动摄动理论的灵活方法

• DOI: 10.1063/5.0080892
• 发表时间: 2022-02
• 期刊: The Journal of Chemical Physics
• 作者: Boyer, Mark A.;McCoy, Anne B.
• 通讯作者: McCoy, Anne B.

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

泡利旋量表示中的有效四分量狄拉克 — 库仑 — 冈特哈特里 — 福克

• DOI: 10.1021/acs.jctc.1c00137
• 发表时间: 2021-06
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Sun, Shichao;Stetina, Torin F.;Zhang, Tianyuan;Hu, Hang;Valeev, Edward F.;Sun, Qiming;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: 2020-05
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Zhao, Luning;Tao, Zhen;Pavošević, Fabijan;Wildman, Andrew;Hammes;Li, Xiaosong
• 通讯作者: Li, Xiaosong