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X-ORIGINAL-URL:https://iqus.uw.edu/
X-WR-CALNAME:IQuS
X-WR-CALDESC:InQubator for Quantum Simulation
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BEGIN:VEVENT
CLASS:PUBLIC
UID:MEC-860320be12a1c050cd7731794e231bd3@iqus.uw.edu
DTSTART:20211101T213000Z
DTEND:20211101T223000Z
DTSTAMP:20210930T150000Z
CREATED:20210930
LAST-MODIFIED:20211008
PRIORITY:5
SEQUENCE:0
TRANSP:OPAQUE
SUMMARY:Downfolding coupled-cluster formulations: hybrid quantum-classical computing perspective
DESCRIPTION:Karol Kowalski, Pacific Northwest National Laboratory (PNNL)\n\nNovel and predictive modeling tools for overcoming exponential computational barriers in computational chemistry are needed to describe chemical transformations that involve challenging quasi-degenerate electronic states. These states are commonly encountered in modeling chemical processes related to catalysis, actinide chemistry, nitrogen fixation, and energy storage materials.  We have recently developed rigorous many-body coupled-cluster downfolding techniques to address these challenges and to represent many-body quantum problems in reduced-size active spaces.  To illustrate the performance of  DUCC formalisms based on finite commutator expansions, we will provide results obtained with the Quantum Phase Estimator (QPE) and Variational Quantum Eigensolver (VQE) for benchmark molecular systems described by Gaussian and plane-wave basis sets. We also discuss perspectives of integrating the downfolding formalism with recently developed quantum algorithms for connected moments expansions and executing combined workflow on quantum hardware to describe properties of the ground and excited electronic states.\n
URL:https://iqus.uw.edu/events/tbd/
ORGANIZER;CN=Stephan Caspar and Hersh Singh:MAILTO:
CATEGORIES:Seminars
LOCATION:Cyber Space
ATTACH;FMTTYPE=image/jpeg:https://iqus.uw.edu/wp-content/uploads/2021/09/Hero-Image-Kowalski-2.jpeg
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