Manifestation of Magnetic Field Effects in Electronic Dynamics and Spectroscopies

华盛顿大学的李晓松教授获得了化学系化学理论、模型和计算方法项目的奖项。李博士研究分子、固体和材料在磁场作用下的特性。当原子结合形成分子和固体时，它们的电子会重新排列，因为移动的电子是带电粒子，它们的运动产生磁场。因此，这样的分子系统同时具有电（由于电子的电荷）和磁性。这些系统是通过实验来研究的，这些实验观察了当光在磁场存在的情况下照射在分子上时的变化。由于许多因素的影响，这个实验的结果很复杂。李博士研究的一个具体目标是使用称为实时时变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。这些新工具还在无机、理论、物理和材料化学领域提供了先进的跨学科教育和培训。这项研究为本科生和研究生未来的STEM职业生涯做好了准备。学生也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时变密度泛函理论（RT-TDDFT）公式中开发量子磁电子动力学方法，并对化学和材料研究中重要的磁光光谱进行建模。该研究项目包括开发新的方法，使RT-TDDFT方法能够模拟受有限磁场扰动和光脉冲探测时的磁电子动力学和电子结构特性。通过为磁光光谱中编码的化学动力学提供时间相关的解释，该理论可以帮助设计出具有理想磁性和光学特性的新催化剂和量子材料。该奖项反映了美国国家科学基金会的法定使命，并通过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，被认为值得支持。

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.