First-Principles Excited State Electronic Dynamics

第一性原理激发态电子动力学

• 批准号: 1265945
• 负责人: Xiaosong Li
• 金额: $ 40.5万
• 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: 2013
• 资助国家: 美国
• 起止时间: 2013-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265945&HistoricalAwards=false
• 关键词: First; Principles; Excited; State; Electronic

Xiaosong Li of the University of Washington is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop several time-dependent electronic structure methods in conjunction with rigorous analytical methods to address some specific and important systems of excited electronic dynamics interacting with an environment. The proposed research program builds on what the LI group has already accomplished in the field of first-principles electronic dynamics. The overall objective is to develop new methods that are able to address the time-dependent interactions of excited electronic dynamics with molecular degrees of freedom and solvent. The new methods allow Li and his coworkers to explore new, interesting phenomena with a level of accuracy and detail that meets the needs of cutting-edge experiments. Specifically, they plan to apply the new methods to investigate vibration-induced electron-hole pair relaxation, solvent-induced excited state decay and solvent-modulated excited state reaction pathways in organic and inorganic materials. The fundamental knowledge gained from these studies deepen the understanding of numerous related photophysical processes in organic and inorganic materials. Excited electronic dynamics are ubiquitous in energy conversion, energy storage, and photocatalysis, as well as in information processing and storage. They are central to numerous futuristic, proposed technologies most notably in the area of photonics and spintronics. The knowledge gained from the proposed research has broad implications for each of these technologies by changing the way researchers understand excited state electronic structure/function relationships. This project could furthermore result in the development of new materials with novel photophysical properties for application in a variety of scientific contexts from fundamental research to energy conversion. The results of this project provide new fundamental insights into the interactions of excited electronic states and environments in chemistry and physics. The proposed research provides a mechanism for advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry, in order to prepare participating undergraduate and graduate students for future careers in science, engineering, and education.

华盛顿大学的Xiaosong Li获得了化学系化学理论、模型和计算方法项目的资助，开发了几种与严格的分析方法相结合的时间依赖性电子结构方法，以解决一些特定且重要的激发系统电子动力学与环境相互作用。拟议的研究计划建立在 LI 小组在第一原理电子动力学领域已经取得的成就的基础上。 总体目标是开发新方法，能够解决激发电子动力学与分子自由度和溶剂的时间依赖性相互作用。新方法使李和他的同事能够以满足尖端实验需求的准确性和细节水平探索新的、有趣的现象。具体来说，他们计划应用新方法来研究有机和无机材料中振动引起的电子空穴对弛豫、溶剂引起的激发态衰减和溶剂调制的激发态反应途径。从这些研究中获得的基础知识加深了对有机和无机材料中众多相关光物理过程的理解。激发电子动力学在能量转换、能量存储、光催化以及信息处理和存储中普遍存在。它们是许多未来技术的核心，尤其是在光子学和自旋电子学领域。通过改变研究人员理解激发态电子结构/功能关系的方式，从拟议的研究中获得的知识对每一项技术都有广泛的影响。该项目还可以开发具有新颖光物理特性的新材料，应用于从基础研究到能量转换的各种科学领域。 该项目的结果为化学和物理中激发电子态与环境的相互作用提供了新的基本见解。拟议的研究为无机、理论、物理和材料化学领域的高级跨学科教育和培训提供了机制，以便为参与的本科生和研究生未来在科学、工程和教育领域的职业做好准备。