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Updated: Jan 6, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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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
Summary
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.
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.
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