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Polaritonic Quantum Chemistry

极化子量子化学

基本信息

批准号：
2100984
负责人：
Albert DePrince
金额：
$ 44.47万
依托单位：
Florida State University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-06-01 至 2025-05-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2100984&HistoricalAwards=false
关键词：
Polaritonic Quantum Chemistry

项目摘要

Eugene DePrince of Florida State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop theoretical tools for the description of strongly-coupled light-matter systems. Strong interactions between nanoconfined photons and molecular systems can lead to the creation of hybrid light-matter states, known as polaritons, that may display remarkably different chemical and physical properties than their parent components. The technological and chemical applications of these polariton states are wide-ranging. Recent examples of cavity-based catalysis, polariton lasing, and plasmon-based photostabilization offer only a glimpse into the transformative potential of polaritonic approaches to chemistry and materials science. In order for the field to fully live up to its promise, the experimental realization of ultra-strong light-matter coupling must be accompanied by high-quality theoretical descriptions of the properties of polaritonic features. The DePrince group will develop a robust, reliable, and systematically improvable framework for the ab initio description of polaritonic structure. The theories and software that will be developed will fill a gap in the existing computational tool kit for the high-accuracy description of polariton-mediated processes. Such tools have the potential to facilitate the rational design of new polariton-based technologies relevant to light harvesting, super conductivity, and quantum information science. All software developed under this program will be released in a free and open-source manner. Under this award, the DePrince group also will be developing readily accessible online educational materials for quantum chemistry and computer science education. Dr. DePrince and his team will take a many-body approach to the polaritonic structure problem, with an emphasis on the equation-of-motion (EOM) coupled-cluster (CC) hierarchy of methods. Polaritonic formulations of excitation-energy (EE), ionization potential (IP), and electron affinity (EA) EOM-CC theory and software will be developed and applied to a variety of problems involving cavity-bound molecules. Ab initio descriptions of strong and ultra-strong light-matter coupling are rare, with only a few existing examples of many-body approaches to this problem having recently emerged. Given that the exact form of the electron-photon exchange-correlation functional in polaritonic formulations of density functional theory (DFT) is unknown, it appears that many-body methods such as the EOM-CC approaches that will be developed under this program offer the only route to universally reliable and systematically improvable descriptions of cavity-molecule interactions.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.

佛罗里达州立大学的尤金DePrince获得了化学系化学理论，模型和计算方法项目的奖项，以开发用于描述强耦合轻物质系统的理论工具。纳米限制光子和分子系统之间的强烈相互作用可以导致混合光物质状态的产生，称为极化激元，其可能显示出与其母体成分显著不同的化学和物理性质。这些极化激元态的技术和化学应用是广泛的。基于腔的催化，极化激元激光和基于等离子体激元的光稳定性的最新例子仅提供了对极化激元方法在化学和材料科学中的变革潜力的一瞥。为了使该领域充分实现其承诺，超强光-物质耦合的实验实现必须伴随着对极化激元特性的高质量理论描述。DePrince小组将为极化激子结构的从头计算描述开发一个强大的，可靠的和系统可改进的框架。将要开发的理论和软件将填补现有计算工具包中的空白，用于高精度描述极化激元介导的过程。这些工具有可能促进与光收集，超导和量子信息科学相关的新的基于极化子的技术的合理设计。在此计划下开发的所有软件将以自由和开源的方式发布。根据该奖项，DePrince团队还将为量子化学和计算机科学教育开发易于访问的在线教育材料。DePrince博士和他的团队将采用多体方法来解决极化子结构问题，重点是运动方程（EOM）耦合簇（CC）方法层次。激发能（EE），电离势（IP）和电子亲和势（EA）EOM-CC理论和软件的极化制剂将被开发和应用到各种问题，涉及腔束缚分子。强和超强光-物质耦合的从头算描述是罕见的，只有少数几个现有的多体方法来解决这个问题的例子最近出现。假设密度泛函理论（DFT）的极化激元公式中的电子-光子交换相关泛函的确切形式是未知的，看来，多体方法，如将在本计划下发展的EOM-CC方法，提供了唯一的途径，以普遍可靠和系统地改进空腔的描述，该奖项反映了NSF的法定使命，并被认为是值得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的支持。