Exascale Simulations of Excited-State Phenomena in Quantum Materials

PI Zhenglu Li, University of Southern California
Co-PI Mauro Del Ben, Lawrence Berkeley National Laboratory
Felipe H. da Jornada, Stanford University
Steven G. Louie, University of California, Berkeley
Jeffrey B. Neaton, Lawrence Berkeley National Laboratory
Diana Y. Qiu, Yale University
Award INCITE
Hours 400,000 Aurora node-hours
Year
Domain Materials Science
A transparent cube filled with mostly green and some red dots emanating from a central blue sphere

Solid-state defect states as potential qubit systems requiring large-scale first-principles excited-state many-body computation. Credit: Chih-En Hsu, University of Southern California/Tamkang University

Project Summary

This project advances first-principles many-body Green’s function methods to understand and predict excited-state phenomena in quantum materials. By developing and applying GW-based computational approaches on exascale supercomputers, it investigates quasiparticles, excitons, electron–phonon interactions, and nonequilibrium processes that govern optical properties and emergent quantum phases.

Project Description

The overarching goal of this project is to apply and advance the state-of-the-art ab initio many-body Green’s function approaches for understanding and predicting excited-state phenomena in quantum materials. Multiparticle interactions such as electron-electron, electron-hole, electron- phonon couplings drive many exotic quantum phases and orders and are essential in excited-state scattering and quantum decoherence processes. 

Accurate first-principles descriptions of these many-body interactions and excited-state phenomena pose grand challenges in theoretical formulation and software implementation, and have high demands for massive computational resources. This project develops and applies advanced computational methodologies including the GW method, GW-Bethe-Salpeter equation method, GW perturbation theory, and time-dependent GW approach to study quasiparticle excitations, optical properties, time-dependent and nonequilibrium phenomena, multiparticle excitations, and coupling between phonons and correlated electrons and excitons. The computation in this project can efficiently utilize exascale supercomputing resources, aiming to gain deep understanding, at the many- electron interacting level, of how phonons interact with excited states, how strongly correlated excitonic states develop in two-dimensional materials, and how we can engineer excited states in quantum materials.

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