Computational Screening of Chemical Molecules for Excitonic Applications
Faculty Advisor: Dr. Lan Li
The goal of the project is to use computational modeling techniques to design dye molecules for excitonic applications such as quantum computing. The properties of individual dye molecules play a major role in the exciton delocalization and quantum computing functionality; thus, it is necessary to identify dyes with desirable excitonic characteristics. The excitonic properties of dyes can be tuned by customizing their structures through functional groups. This project will involve high-throughput computational screening of various dye molecules and the determination of dye structure-property relationships that impact excitonic applications.
Role of Participant(s):
Participants will explore state-of-the-art computational modeling and materials design for desired performance, gain hands-on experience in using different computational tools to model different chemical molecules, analyze their structural features, and determine structure-property relationships.