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How a Quantum Computer Could Quantify Uncertainty in Microkinetic Models.

Alejandro Becerra1, Anand Prabhu1, Mary Sharmila Rongali1

  • 1Institute for Computational and Data Sciences, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States.

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This study demonstrates quantum uncertainty quantification for chemical kinetics using the Harrow, Hassidim, and Lloyd (HHL) algorithm. The method shows potential for quantum advantage in modeling reactions like CO oxidation.

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Area of Science:

  • Quantum computing applications in chemistry
  • Computational chemical kinetics
  • Uncertainty quantification in scientific modeling

Background:

  • Chemical reaction mechanisms are often complex, requiring robust methods for uncertainty quantification.
  • Quantum computing offers novel approaches for solving large-scale problems in computational chemistry.
  • Microkinetic models are essential for understanding catalytic reactions but can be computationally intensive.

Purpose of the Study:

  • To demonstrate a method for uncertainty quantification on a quantum circuit for a catalytic reaction.
  • To explore the potential for quantum advantage in chemical kinetics modeling.
  • To apply the Harrow, Hassidim, and Lloyd (HHL) algorithm to a linearized microkinetic model.

Main Methods:

  • Utilizing three parametrized samples of a reduced, linearized microkinetic model.
  • Populating a single block diagonal matrix for a quantum circuit.
  • Employing the Harrow, Hassidim, and Lloyd (HHL) algorithm for solving linear systems.
  • Comparing quantum results with classical computation outcomes.

Main Results:

  • Successful demonstration of uncertainty quantification on a quantum circuit for the Rh(111)-catalyzed CO oxidation reaction.
  • Leveraging logarithmic scaling of qubits with matrix size for efficiency.
  • Validation of the quantum approach against classical results.

Conclusions:

  • The developed method offers a potential quantum advantage for uncertainty quantification in chemical kinetics.
  • The approach is applicable to reactions such as CO oxidation on Rh(111).
  • Challenges and considerations for scaling the method to larger systems were discussed.