Strongly Interacting Molecules and Materials: From Polarons to Polaritons

强相互作用分子和材料：从极化子到极化子

• 批准号: 2245592
• 负责人: David Reichman
• 金额: $ 53万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-05-01 至 2026-04-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2245592&HistoricalAwards=false
• 关键词: Strongly; Interacting; Molecules; Materials; Polarons

With support from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry, Professor David Reichman of Columbia University is developing theoretical methods to simulate the properties of novel materials that hold promise for important technological applications, including next-generation electronic devices and solar cells. Reichman and his research group will develop novel machine learning techniques as well as efficient algorithms which operate on quantum computers to enable these simulations. Reichman will continue his association with the Bronx High School of Science as well as local public schools to teach rising scholars how solar cells operate.In the first phase of the proposed work, Reichman and his group will study how the coupling to an optical cavity can influence chemical reactions and transport in materials. In the second phase, the development of methods to extend the auxiliary field quantum Monte Carlo method to enable the treatment of important strongly correlated electronic systems will be put forward. Finally, Reichman and his group will develop approaches to treat strongly coupled electron-phonon systems. Particular focus will be directed to create methods for the accurate description of polarons and the renormalization of exciton binding from phonons in polar semiconductors at the ab initio level.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.

在化学系化学理论，模型和计算方法（CTMC）计划的支持下，哥伦比亚大学的大卫·赖克曼教授正在开发理论方法来模拟新材料的特性，这些材料有望用于重要的技术应用，包括下一代电子器件和太阳能电池。 Reichman和他的研究小组将开发新的机器学习技术以及在量子计算机上运行的有效算法，以实现这些模拟。 Reichman将继续与布朗克斯科学高中以及当地公立学校合作，教授新兴学者如何操作太阳能电池。在拟议工作的第一阶段，Reichman和他的团队将研究与光学腔的耦合如何影响材料中的化学反应和传输。 在第二阶段，将提出扩展辅助场量子蒙特卡罗方法的方法，使重要的强关联电子系统的治疗。最后，Reichman和他的团队将开发处理强耦合电子-声子系统的方法。特别关注的是在从头算水平上创建极化子的准确描述和极性半导体中声子激子结合的重整化方法。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

项目成果

Investigating the collective nature of cavity-modified chemical kinetics under vibrational strong coupling

研究振动强耦合下空腔改性化学动力学的集体性质

• DOI: 10.1515/nanoph-2024-0026
• 发表时间: 2024
• 期刊: Nanophotonics
• 影响因子: 7.5
• 作者: Lindoy, Lachlan P.;Mandal, Arkajit;Reichman, David R.
• 通讯作者: Reichman, David R.