MSE Seminar: Developing the next generation of quantum materials
Speaker: Eric Isaacs, MSE Postdoctoral Fellow, Northwestern University
Title: Developing the next generation of quantum materials via first-principles theory and data-driven design
Quantum materials, which exhibit strong electron-electron interactions and novel topological states, host the most exotic phenomena in materials science and engineering such as high-temperature superconductivity and colossal magnetoresistance. They also hold significant technological promise, with applications such as rechargeable batteries, thermoelectricity, and optoelectronics. Despite the increasing interest in such materials, up to now, the ability of theory and computation to accelerate the discovery and understanding of quantum materials has been severely limited by (1) the failure of standard single-particle band theory approaches to accurately describe their thermodynamics and electronic properties and (2) our inability to efficiently search the vast space of all possible materials.
In this talk, Dr. Isaacs will describe advances in first-principles theory that are enabling the accurate description of quantum materials, as well as new data-driven techniques aimed to rationally design and discover materials with targeted properties. In the first part, using massively-parallelized supercomputer simulations, he will demonstrate the power of approaches such as the many-body dynamical mean-field theory to describe the electronic and thermodynamic properties of materials like lithium cobalt oxide, the quintessential rechargeable battery cathode material. In the second part, he will illustrate how materials with specialized electronic band structures can be designed by exploiting the emerging area of materials informatics, yielding materials with unprecedented thermoelectric efficiency. Finally, he will discuss future opportunities for data-driven design and understanding of quantum materials.