PhySU Colloquium - Introduction to Density Functional Theory and Applications in Materials Discovery

The PhySU Undergraduate Colloquia are weekly presentations given by undergraduate students on physics topics, intended to make a wider variety of subject areas more accessible to the student body.

This week, PhySU VP Edgar Ma is presenting “Introduction to Density Functional Theory and Applications in Materials Discovery”. Density functional theory (DFT) is a ubiquitous simulation method in chemistry and physics, with uses ranging from determining electronic structure to predicting stable chemical configurations. Because of this, it’s used in a variety of applications, from simulating materials for quantum processor platforms, to even the modeling of novel drugs! In this talk, Edgar will be giving a quick primer on the theory behind DFT, from its basis in the variational method of quantum mechanics, to its formulation in the Kohn-Sham formalism. Furthermore, if time permits, he will discuss some of his work over the summer at the Computational Science Initiative at Brookhaven National Laboratory, where he used DFT-based methods to determine the microwave dielectric properties of thousands of materials with the goal of finding optimal materials for quantum processor substrates.

To sign up to present a colloquium for the 2024 Fall term, please visit this link: https://forms.gle/pXF9DGBAPnUagjHCA