Materials science simulations on quantum computers
The promise of extreme computing power associated with future quantum computers motivates researchers across many fields to explore currently existing noisy intermediate scale quantum computers and characterize their use and limitations. In the case of electronic-structure simulations, quantum defect embedding theory is a framework that bridges the gap between small numbers of Qbits and large numbers of atoms in a typical materials system. In this talk, I will illustrate its application to a Frenkel-Davydov Hamiltonian used to model excitonic effects in organic solids and to a coupled-cluster approach to simulate near-surface oxygen vacancies in α-Al2O3. Studies on quantum simulators show promising results and noise is the limiting factor when running on real IBM quantum hardware. Zero-noise extrapolation is discussed as a scheme to mitigate this noise.
Bio: André Schleife is a Blue Waters Associate Professor in Materials Science and Engineering. He obtained his Diploma and Ph.D. at Friedrich-Schiller-University in Jena, Germany for theoretical and computational work on transparent conducting oxides. He then worked as a Postdoctoral Researcher at Lawrence Livermore National Laboratory on non-adiabatic electron-ion dynamics. He received the NSF CAREER award, the ONR YIP award, and was an ACS PRF doctoral new investigator. André is editor for a journal and actively organizes national and international schools, workshops, and tutorials to advance the community around cutting-edge first-principles simulations of materials.
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