Strongly Interacting Molecules and Materials: From Polarons to Polaritons

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David Reichman教授正在开发理论方法来模拟新材料的性质，这些材料有望用于重要的技术应用，包括下一代电子设备和太阳能电池。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高效算法，以实现这些模拟。Reichman将继续与布朗克斯科学高中和当地公立学校合作，教授新兴学者太阳能电池如何工作。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，使其能够处理重要的强关联电子系统。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。特别关注的将是创造方法，在从头算水平上准确描述极化子和从极性半导体中的声子重整化激子结合。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.