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.

华盛顿大学的小西林教授得到了化学理论，模型和计算方法计划的奖项。 Li博士在存在磁场的情况下研究了分子，固体和材料的特性。 当原子键合形成分子并固体将其电子重新排列，并且由于移动电子是充电的颗粒，其运动会产生磁场。 因此，这种分子系统既具有电气（由于电子电荷）和磁性特性。 使用实验研究这些系统在存在磁场的情况下指向分子时观察到变化的实验。 由于许多促成因素，该实验的结果变得复杂。 Li博士的研究的一个具体目标是使用称为实时时间依赖性密度功能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，量子计算以及其他使社会受益的应用相关的新技术。新的计算进步分配给社区。 这些新工具还提供了无机，理论，物理和材料化学领域的高级跨学科教育和培训。 该研究为未来的STEM职业做好了本科生和研究生的准备。学生还有独特的机会来获得高性能计算应用程序的软件开发经验。该项目的目的是在实时时间依赖时间依赖性密度功能理论（RT-TDDFT）配方中开发量子磁电 - 电动动态方法，并模拟化学和材料研究中重要性的磁磁性光谱。该研究项目包括新的方法开发，以实现RT-TDDFT方法，以模拟通过有限磁场扰动并通过光脉冲探测的电子结构的磁性动力学和电子结构的特性。通过为磁光光谱中编码的化学动力学提供时间依赖性的解释，该理论可以帮助设计新的催化剂和量子材料，这些催化剂和量子材料表现出理想的磁性和光学特性。该奖项反映了NSF的法定任务，并通过基金会的知识优点和广泛的影响来通过评估来进行评估，并通过评估值得进行评估。

项目成果

General Design Rules for Bimetallic Platinum(II) Complexes

• DOI: 10.1021/acs.jpca.1c05044
• 发表时间: 2021-10-26
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Mills, Alexis W.;Valentine, Andrew J. S.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field

磁场非微扰处理计算磁圆二色谱的从头线性响应方法

• DOI: 10.1021/acs.jctc.9b00095
• 发表时间: 2019
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Sun, Shichao;Williams-Young, David;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Natural transition orbitals for complex two‐component excited state calculations

• DOI: 10.1002/jcc.26196
• 发表时间: 2020-03
• 期刊: Journal of Computational Chemistry
• 影响因子: 3
• 作者: Joseph M. Kasper;Xiaosong Li

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals

在包括原子轨道的规范中用实时时变密度泛函理论模拟磁圆二色光谱

• DOI: 10.1021/acs.jctc.9b00632
• 发表时间: 2019
• 期刊: Journal of Chemical Theory and Computation
• 影响因子: 5.5
• 作者: Sun, Shichao;Beck, Ryan A.;Williams-Young, David;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Tunable Band-Edge Potentials and Charge Storage in Colloidal Tin-Doped Indium Oxide (ITO) Nanocrystals

• DOI: 10.1021/acsnano.1c04660
• 发表时间: 2021-08-13
• 期刊: ACS NANO
• 影响因子: 17.1
• 作者: Araujo, Jose J.;Brozek, Carl K.;Gamelin, Daniel R.
• 通讯作者: Gamelin, Daniel R.