Manifestation of Magnetic Field Effects in Electronic Dynamics and Spectroscopies

电子动力学和光谱学中磁场效应的表现

• 批准号: 1856210
• 负责人: Xiaosong Li
• 金额: $ 48万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-07-01 至 2022-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1856210&HistoricalAwards=false
• 关键词: Manifestation; Magnetic; Field; Effects; Electronic

Professor Xiaosong Li of the University of Washington is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Dr. Li studies the characteristic properties of molecules, solids and materials in the presence of magnetic fields. When atoms bond to form molecules and solids their electrons rearrange and, because the moving electrons are charged particles, their motion generates magnetic fields. Consequently, such molecular systems possess both electrical (due to the electron's charge) and magnetic properties. These systems are studied using experiments that observe changes when light is directed on the molecule in the presence of a magnetic field. The results of this experiment are complicated due to many contributing factors. A specific goal of Dr. Li's research is to use computational methods known as real-time time-dependent density functional theory to help to interpret the experimental results. Understanding these experiments can advance new technologies relevant to sustainable energy, catalysis, quantum computing, and other applications that benefit society. New computational advances are distributed to the community. These new tools also provide advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry. The research prepares undergraduate and graduate students for future STEM careers. Students also have unique opportunities to gain experience in software development for high-performance computing applications.The goal of this project is to develop quantum magneto-electronic dynamic methods within the real-time time-dependent density functional theory (RT-TDDFT) formulation and to model magneto-optical spectroscopies of importance in chemical and materials research. This research project includes new method development to enable the RT-TDDFT method to model magneto-electronic dynamics and characteristics of electronic structure when perturbed by a finite magnetic field and probed by optical pulses. By providing a time-dependent interpretation for the chemical dynamics encoded in magneto-optical spectra, the theory can aid in the design of new catalysts and quantum materials that exhibit desirable magnetic and optical properties.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.

华盛顿大学李晓松教授获得化学系化学理论、模型和计算方法项目奖项的支持。 李博士研究磁场存在下分子、固体和材料的特性。 当原子结合形成分子和固体时，它们的电子会重新排列，并且由于移动的电子是带电粒子，它们的运动会产生磁场。 因此，这种分子系统同时具有电学性质（由于电子的电荷）和磁学性质。 通过实验来研究这些系统，观察在磁场存在的情况下光照射到分子上时的变化。 由于影响因素很多，该实验的结果很复杂。 李博士研究的一个具体目标是使用称为实时时间相关密度泛函理论的计算方法来帮助解释实验结果。了解这些实验可以推进与可持续能源、催化、量子计算和其他造福社会的应用相关的新技术。新的计算进展被分发给社区。 这些新工具还提供无机、理论、物理和材料化学领域的先进跨学科教育和培训。 该研究为本科生和研究生未来的 STEM 职业做好准备。学生还有独特的机会获得高性能计算应用软件开发的经验。该项目的目标是在实时依赖密度泛函理论 (RT-TDDFT) 公式和模拟化学和材料研究中重要的磁光光谱。该研究项目包括新方法的开发，使 RT-TDDFT 方法能够在受到有限磁场扰动和光脉冲探测时对磁电子动力学和电子结构特性进行建模。通过为磁光光谱中编码的化学动力学提供随时间变化的解释，该理论可以帮助设计具有理想磁和光学特性的新型催化剂和量子材料。该奖项反映了 NSF 的法定使命，并被认为是值得的通过使用基金会的智力优势和更广泛的影响审查标准进行评估来获得支持。

项目成果

A General Strategy to Enhance Donor‐Acceptor Molecules Using Solvent‐Excluding Substituents

使用溶剂增强供体-受体分子的一般策略-排除取代基

• DOI: 10.1002/ange.201915744
• 发表时间: 2020-02-03
• 期刊: Angewandte Chemie
• 作者: Conner A. Hoelzel;Hang Hu;Charles H. Wolstenholme;Basel A. Karim;Kyle T. Munson;Kwan Ho Jung;Han;Yu Liu;H. Yennawar;J. Asbury;Xiaosong Li;Xin Zhang
• 通讯作者: Xin Zhang

Ab initio methods for L-edge x-ray absorption spectroscopy

L 边 X 射线吸收光谱的从头算方法

• DOI: 10.1063/5.0029725
• 发表时间: 2020-12
• 期刊: Chemical Physics Reviews
• 作者: Kasper, Joseph M.;Stetina, Torin F.;Jenkins, Andrew J.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Resolving the ultrafast intersystem crossing in a bimetallic platinum complex

解决双金属铂配合物中的超快系间跨越

• DOI: 10.1063/1.5115169
• 发表时间: 2019-09
• 期刊: The Journal of Chemical Physics
• 作者: Valentine, Andrew J.;Radler, Joseph J.;Mills, Alexis;Kim, Pyosang;Castellano, Felix N.;Chen, Lin X.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Toward the evaluation of intersystem crossing rates with variational relativistic methods

用变分相对论方法评估系间穿越率

• DOI: 10.1063/1.5113815
• 发表时间: 2019-08
• 期刊: The Journal of Chemical Physics
• 作者: Valentine, Andrew J. S.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

磁圆二色性的相对论效应：受限磁平衡和温度依赖性

• DOI: 10.1021/acs.jctc.0c00287
• 发表时间: 2020-07
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Sun, Shichao;Li, Xiaosong
• 通讯作者: Li, Xiaosong