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.

加利福尼亚大学伯克利分校的埃里克·尼萨曼曼（Eric Neuscamman）得到了化学理论，模型和计算方法计划的奖项，以开发新的理论模型，以描述通过光吸收而激发的分子。与光的相互作用是化学基础。例如，激光在分子诊断中起着核心作用。光的吸收及其转换为太阳能以及用于防止化学和生物学威胁的许多感觉设备的核心。科学家仍然无法回答有关吸收光的分子行为的许多关键问题。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。 Neuscamman还在建立多层次的外展和教育工作。他的计划使用逐步学习和学习原则来改善K-12教育的数值优化概念和方法。这项工作围绕着适合年龄的游戏的设计和部署，例如为高中生编程“您自己的虚拟机器人”。这种外展的一个关键特征是垂直融合，其中，年龄较大的学生，尤其是本科生和高中生，被招募到针对年轻学生的推广工作中，从而逐步学习。这些努力共同为学生提供了数字方法和现实世界中的应用程序，这些应用程序为他们准备正式的微积分培训，并为他们提供科学努力所需的数学技能。基态变分原理是量子化学中最重要的理论工具，允许为特定分子的基态定制波功能近似及其轨道形状。从历史上看，由于缺乏激发态的类似工具，妨碍了各种化学过程的建模。这种激发的状态在了解光收集，大气过程和能量存储方面发挥了核心作用。尽管量子蒙特卡洛方法能够直接与严格的激发状态变化原则合作，但它们具有重要的局限性，目前却没有受益于相同的量子 - 蒙特 - 卡洛/量子化学的协同作用。 Neuscamman教授将激发状态变化原理的优势扩展到传统量子化学的生态系统中。该项目始于一种激发的特定平均场理论，该理论是Hartree Fock理论的直接概括。 Neuscamman教授正在开发有关相关理论（如M'ller Plesset理论和耦合聚类理论）的新激发态概括。这些方法既是蒙特卡洛方法的自然合作伙伴，又是本身就是强大的工具。总而言之，Neuscamman的工作概括了量子蒙特卡洛世界以外的激发状态变化原则，以便将传统的基础状态量子化学置于激发状态问题上。这项奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子和更广泛影响的评估来通过评估来支持的，审查了审查的审查标准。