Accelerating Large-Scale Excited-State GW Calculations of Heterogeneous Interfaces through Substrate Screening and Parallel Computing

Joseph Frimpong, Wayne State University
LCF Seminar Graphic

Accurate characterization of electronic and optical properties at heterogeneous interfaces is crucial for advancing materials technology in renewable energy and electronics. The GW approach, within many-body perturbation theory, is essential for studying these properties. This seminar discusses the development of substrate screening methods that reduce the computational demands of GW calculations for large weakly-coupled interfaces. I will present a generalized substrate screening method that accounts for orbital hybridization at strongly coupled interfaces, where substrate screening approximation fails. By integrating parallel computing techniques, we enhance the scalability of these calculations. The effectiveness of this method is demonstrated using well-studied experimental systems. Additionally, I will briefly explore our efforts to accelerate GW calculations with machine learning.


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