How a Quantum Computer Could Quantify Uncertainty in Microkinetic Models

A method of uncertainty quantification on a quantum circuit using three samples for the Rh(111)-catalyzed CO oxidation reaction is demonstrated. Three parametrized samples of a reduced, linearized microkinetic model populate a single block diagonal matrix for a quantum circuit. This approach leverag...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2021-07, Vol.12 (29), p.6955-6960
Main Authors: Becerra, Alejandro, Prabhu, Anand, Rongali, Mary Sharmila, Velpur, Sri Charan Simha, Debusschere, Bert, Walker, Eric A
Format: Article
Language:English
Subjects:
Physical Insights into Chemistry, Catalysis, and Interfaces
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Summary:A method of uncertainty quantification on a quantum circuit using three samples for the Rh(111)-catalyzed CO oxidation reaction is demonstrated. Three parametrized samples of a reduced, linearized microkinetic model populate a single block diagonal matrix for a quantum circuit. This approach leverages the logarithmic scaling of the number of qubits with respect to matrix size. The Harrow, Hassidim, and Lloyd (HHL) algorithm for solving linear systems is employed, and the results are compared with the classical results. This application area of uncertainty quantification in chemical kinetics can experience a quantum advantage using the method reported here, although issues related to larger systems are discussed.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.1c01917