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Molecules in Classical and Quantized Fields: Improving Time-Dependent Density Functional Approximations and Correlated Electron-Ion Methods

经典和量子化领域中的分子：改进瞬态密度泛函近似和相关电子离子方法

基本信息

批准号：
1940333
负责人：
Neepa Maitra
金额：
$ 43.44万
依托单位：
Rutgers University Newark
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-09-01 至 2023-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1940333&HistoricalAwards=false
关键词：
Molecules Classical Quantized Fields Improving

项目摘要

Professor Neepa Maitra of Hunter College, City University of New York (CUNY) is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Dr. Maitra and her research group develop new methods for simulating the behavior of molecules exposed to light. Understanding and computationally modeling the motion of electrons and ions in molecules and solids far from their stable, equilibrium states is necessary for understanding photovoltaic processes, photocatalysis, radiation damage in biomolecules, nanoscale conductance devices, time-resolved pump-probe spectroscopies, and the production of compact light sources. Dr. Maitra's group develops theoretical methods from first-principles for computational simulations to reliably and efficiently predict these processes. Dr. Maitra organizes mini-workshops in electronic structure and dynamics open to the wider New York/New Jersey area. She trains undergraduate and graduate students in cutting-edge research and uses innovative peer instruction teaching techniques in her undergraduate classes.Dr. Maitra and her research group are developing new methods for the correlated dynamics of electrons, ions, and photons, in three aims. In one aim, improved functional approximations for time-dependent density functional theory (TDDFT) in the non-perturbative regime is derived. This is built on an exact expression for the exchange-correlation potential. This research moves TDDFT towards use in real-time dynamics as confidently as DFT is used for ground-state properties. In the second aim, practical mixed quantum-classical methods based on the exact factorization approach for correlated electron-ion dynamics in laser fields are being constructed that include electronic decoherence and wave packet branching from first-principles. The third area extends exact factorization to light-matter systems to gain a fundamental understanding of how field quantization can alter and control chemical reactions, as well as to develop practical mixed quantum-classical methods for the dynamics and control of molecules in cavities. The research impacts topical applications where knowledge and understanding beyond ground-state electronic structure is needed, including photovoltaic design, and quantum control of electronic and nuclear dynamics by attosecond or femtosecond laser fields, or by tuning cavity parameters in polaritonic chemistry.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.

纽约市立大学亨特学院的Neepa Maitra教授获得了化学系化学理论、模型和计算方法项目的奖项。梅特拉博士和她的研究小组开发了新的方法来模拟暴露在光线下的分子行为。理解和计算模拟分子和固体中远离稳定、平衡状态的电子和离子的运动对于理解光伏过程、光催化、生物分子中的辐射损伤、纳米级电导器件、时间分辨泵浦探针光谱以及紧凑光源的生产是必要的。Maitra博士的团队从计算模拟的第一性原理中开发了理论方法，以可靠而有效地预测这些过程。Maitra博士组织了电子结构和动力学的小型研讨会，向更广泛的纽约/新泽西地区开放。她在前沿研究方面培养本科生和研究生，并在本科课堂上采用创新的同伴指导教学技术。梅特拉和她的研究小组正在开发电子、离子和光子相关动力学的新方法，有三个目标。在一个目的，改进泛函近似的时间依赖密度泛函理论（TDDFT）在非摄动状态。这是建立在交换相关势的精确表达式上的。这项研究将TDDFT用于实时动力学，就像DFT用于基态特性一样自信。在第二个目标中，基于精确分解方法的激光场中相关电子-离子动力学的实用混合量子经典方法正在构建，包括电子退相干和波包分支。第三个领域将精确分解扩展到光-物质系统，以获得对场量子化如何改变和控制化学反应的基本理解，以及为空腔中分子的动力学和控制开发实用的混合量子-经典方法。该研究影响了需要超越基态电子结构的知识和理解的局部应用，包括光伏设计，通过阿秒或飞秒激光场或通过调谐极化化学中的腔参数对电子和核动力学进行量子控制。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。