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Physics Colloquium: Eric Isaacs, Ph.D., Unlocking the physics of quantum materials via first-principles theory and data-driven science

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Physics Colloquium: Eric Isaacs, Ph.D., Unlocking the physics of quantum materials via first-principles theory and data-driven science
When Mar 11, 2020
from 04:00 PM to 05:00 PM
Where MR418N
Contact Name
Contact Phone 212-650-5625
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Unlocking the physics of quantum materials via first-principles theory and data-driven science

Eric Isaacs, Ph.D.
Postdoctoral Fellow, Wolverton Group
Department of Materials Science & Engineering
McCormick School of Engineering
Northwestern University, Evanston, IL

Abstract

Quantum materials, which exhibit strong electron-electron interactions and novel topological states, host some of the most exotic phenomena in condensed matter physics 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 one-electron band theory approaches to accurately describe their electronic and thermodynamic properties and (2) our inability to efficiently search and characterize the vast space of all possible materials.

In this talk, I 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 characterize materials with targeted properties. In the first part, using massively-parallelized supercomputer simulations, I will demonstrate the power of approaches such as the many-body dynamical mean-field theory to describe the thermodynamics and electronic properties of materials like lithium cobalt oxide, the quintessential rechargeable battery cathode material. In the second part, I will illustrate how materials with specialized electronic band structures can be designed by exploiting the emerging area of materials informatics, yielding materials with remarkable electronic and thermal transport physics. Finally, I will discuss future opportunities for data-driven design and understanding of quantum materials.

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Bio

Research Interests

Energy conversion (photovoltaic, photocatalytic, and thermoelectric) and storage (Li ion battery) materials, strongly correlated materials, materials informatics, first-principles electronic structure calculations.

Education