Materials Science Simulations on Quantum Computers

Explore a comprehensive lecture on quantum computing applications in materials science, focusing on the potential of noisy intermediate scale quantum computers for electronic-structure simulations. Discover how quantum defect embedding theory bridges the gap between limited Qbits and large-scale atomic systems in materials research. Learn about the application of Frenkel-Davydov Hamiltonian for modeling excitonic effects in organic solids and the coupled-cluster approach for simulating near-surface oxygen vacancies in α-Al2O3. Examine the promising results from quantum simulators, understand the limitations of noise when using IBM quantum hardware, and investigate zero-noise extrapolation as a noise mitigation strategy. Delivered by André Schleife, Blue Waters Associate Professor in Materials Science and Engineering, whose expertise spans transparent conducting oxides, non-adiabatic electron-ion dynamics, and first-principles materials simulations, this 58-minute presentation offers valuable insights into the intersection of quantum computing and materials science research.