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CAREER: EXTENDING GROUND STATE QUANTUM CHEMISTRY TO EXCITED STATES

事业：将基态量子化学扩展到激发态

基本信息

批准号：
1848012
负责人：
Eric Neuscamman
金额：
$ 41.81万
依托单位：
University of California-Berkeley
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：
2019-01-01 至 2023-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1848012&HistoricalAwards=false
关键词：
CAREER EXTENDING GROUND STATE QUANTUM

项目摘要

Eric Neuscamman of the University of California, Berkeley is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Division of Chemistry to develop new theoretical models to describe molecules that are excited by the absorption of light. Interactions with light are fundamental to chemistry. Lasers, for example, play a central role in molecular diagnostics. The absorption of light and its conversion to electricity is central to solar power and to many of the sensory devices used to guard against chemical and biological threats. Scientists are still unable to answer many critical questions about the behavior of molecules that have absorbed light. By constructing theoretical models to describe light-activated molecules, Neuscamman's research provides insights that complement and enhance experimental methods. Neuscamman is also building a multi-level outreach and education effort. His program uses learn-by-playing and learn-by-teaching principles to improve numerical optimization concepts and methods across K-12 education. This effort centers around the design and deployment of age-appropriate games, such as "program your own virtual robot" for high school students. A key feature of this outreach is vertical integration, in which older students, especially undergraduates and high school students, are recruited into the outreach efforts targeting younger students, thus enabling learning-by-teaching. Together, these efforts give students a head start in numerical methods thinking and real-world applications that prepare them for formal calculus training and provide them with the required mathematical skills for scientific endeavors. The ground state variational principle is the single most important theoretical tool in quantum chemistry, allowing wave function approximations and their orbital shapes to be tailored for the ground state of a specific molecule. Historically, the modeling of a large variety of chemical processes has been hampered by the lack of analogous tools for excited states. Such excited states play central roles in understanding light harvesting, atmospheric processes, and energy storage. Although quantum Monte Carlo methods are able to work directly with rigorous excited state variational principles, they have important limitations and do not, at present, benefit from the same quantum-Monte-Carlo/quantum-chemistry synergies that exist for ground states. Professor Neuscamman is extending the advantages of excited state variational principles into the ecosystem of traditional quantum chemistry. This project begins with an excited-state-specific mean field theory that is a direct generalization of Hartree Fock Theory. Professor Neuscamman is developing new excited state generalizations of correlation theories like M'ller Plesset theory and coupled cluster theory. These methods act both as natural partners for Monte Carlo methods and as powerful tools in their own right. In summary, Neuscamman's work generalizes excited state variational principles beyond the world of quantum Monte Carlo in order to bring traditional ground state quantum chemistry to bear on excited state problems.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.

加州大学伯克利分校的埃里克·纽斯卡曼（Eric Neuscamman）获得了化学系化学理论、模型和计算方法项目的奖励，他开发了新的理论模型来描述被光吸收激发的分子。与光的相互作用是化学的基础。例如，激光在分子诊断中发挥着核心作用。吸收光并将其转化为电能是太阳能和许多用于防范化学和生物威胁的传感装置的核心。科学家们仍然无法回答许多关于吸收光的分子行为的关键问题。通过构建理论模型来描述光激活分子，Neuscamman的研究提供了补充和增强实验方法的见解。纽斯曼还在建立一个多层次的外展和教育项目。他的项目采用边玩边学和边教边学的原则来改进K-12教育中的数值优化概念和方法。这种努力主要围绕着设计和部署适合年龄的游戏，比如针对高中生的“为你自己的虚拟机器人编程”。这种外展的一个关键特征是纵向整合，即将年龄较大的学生，特别是本科生和高中生招募到针对年龄较小的学生的外展工作中，从而实现教中学。总之，这些努力使学生在数值方法思维和实际应用方面领先一步，为他们进行正式的微积分训练做好准备，并为他们提供科学研究所需的数学技能。基态变分原理是量子化学中最重要的理论工具，它允许波函数近似和它们的轨道形状为特定分子的基态量身定制。历史上，由于缺乏激发态的类似工具，对大量化学过程的建模一直受到阻碍。这种激发态在理解光收集、大气过程和能量储存方面起着核心作用。尽管量子蒙特卡罗方法能够直接与严格的激发态变分原理一起工作，但它们有重要的局限性，并且目前不能从基态存在的相同的量子-蒙特卡罗/量子化学协同效应中受益。纽斯曼教授正在将激发态变分原理的优势扩展到传统量子化学的生态系统中。这个项目从一个激发态特定的平均场理论开始，它是哈特里·福克理论的直接推广。Neuscamman教授正在发展新的激发态概括的相关理论，如M' ler Plesset理论和耦合簇理论。这些方法既是蒙特卡罗方法的天然伙伴，也是它们自己的强大工具。综上所述，Neuscamman的工作将激发态变分原理推广到量子蒙特卡洛世界之外，以便将传统的基态量子化学应用到激发态问题上。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。