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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based

Xiongzhi Zeng1, Huili Zhang2, Shizheng Zhang1

  • 1State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei 230026, China.

The Journal of Physical Chemistry Letters
|November 1, 2025
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Summary
This summary is machine-generated.

This study presents an efficient quantum workflow for chemical reaction simulations using a novel active space selection algorithm and noise-resilient quantum circuits. The method achieves high accuracy for reaction energetics with modest quantum resources.

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Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Quantum Simulation

Background:

  • Noisy Intermediate-Scale Quantum (NISQ) hardware necessitates resource-aware quantum simulation protocols.
  • Accurate ab initio simulations of chemical reactions are computationally demanding.

Purpose of the Study:

  • To develop an efficient quantum computing workflow for accurate chemical reaction simulations.
  • To address the limitations of NISQ hardware for complex chemical problems.

Main Methods:

  • Introduced a novel active space selection algorithm: many-body-expanded correlation-energy active space (MBECAS).
  • Combined MBECAS with driven similarity renormalization group (DSRG) downfolding and a hardware-adaptable ansatz (HAA).
  • Utilized error mitigation techniques for improved accuracy.

Main Results:

  • Validated the MBECAS-DSRG-HAA workflow on reactions involving up to tens of atoms.
  • Reproduced Diels-Alder reaction barriers with high accuracy (within millihartrees) after error mitigation.
  • Demonstrated the ability to achieve accurate reaction energetics with modest quantum resources.

Conclusions:

  • The developed workflow offers a resource-efficient approach for quantum chemical simulations.
  • The combination of MBECAS, DSRG, and HAA provides a powerful tool for quantum chemistry.
  • The approach shows promise for scaling to larger systems and studying excited-state dynamics.