Past Event: Oden Institute Seminar

Excited-state properties of materials from first-principles many-body perturbation theory

Prof. Zhenglu Li, Mork Family Department of Chemical Engineering and Materials Science, University of Southern California

Abstract

Excited states of materials often largely define their usefulness, for example, the transport and optical properties. Accurate and practical computational approaches for excited states from first principles (i.e., with no adjustable parameters) are essential to understand and predict materials’ properties and behaviors. Many-body perturbation theory (MBPT) provides a systematic framework for studying excited states and has become the state-of-the-art in computational materials research. This talk will briefly introduce the GW approximation to the electron self-energy and the GW-Bethe-Salpeter-equation approach for optical properties, which have become the standard MBPT methods for studying single-particle and two-particle excitations. I will further discuss the recent development of GW perturbation theory which allows for studying electron-phonon coupling at the many-electron level. Finally, I will demonstrate the excellent scalability of MBPT methods implemented in the BerkeleyGW code on leadership high-performance computing facilities.

Biography

Dr. Zhenglu Li received his B.S. in physics from Fudan University, Shanghai, China, in 2012. He received his Ph.D. in physics from the University of California at Berkeley in 2019. He was a postdoctoral fellow at the Lawrence Berkeley National Laboratory and the University of California at Berkeley from 2019 - 2022. Beginning in 2023, Dr. Li joined the Mork Family Department of Chemical Engineering and Materials Science as an Assistant Professor.