Strongly Interacting Molecules and Materials: From Polarons to Polaritons

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.