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Modeling stochastic chemical kinetics on quantum computers
Tilas Kabengele1,2, Yash M Lokare3, J B Marston3,4
1Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
The Journal of Chemical Physics
|May 20, 2026
Summary
Quantum computing offers a powerful approach to modeling complex chemical kinetics using the Chemical Master Equation (CME). This study demonstrates its potential for simulating stochastic reaction networks, like the Schlögl model, on near-term quantum devices.
Area of Science:
- Quantum computing
- Computational chemistry
- Chemical kinetics
Background:
- The Chemical Master Equation (CME) accurately models stochastic chemical kinetics but is computationally intensive due to exponential state scaling.
- Simulating complex reaction networks requires significant computational resources, limiting classical approaches.
Purpose of the Study:
- To investigate the application of quantum computing for modeling stochastic chemical kinetics described by the CME.
- To utilize the Schlögl model as an example to analyze quantum computational approaches.
Main Methods:
- Analysis of mono- and bistable regimes of the Schlögl model, identifying the bistable regime's suitability for quantum computation.
- Employment of the Variational Quantum Deflation (VQD) algorithm to compute eigenvalues.
- Utilizing VQD, Quantum Phase Estimation (QPE), and Variational Quantum Singular Value Decomposition (VQSVD) to estimate the non-equilibrium steady state (zeromode).
Main Results:
- Quantum simulations and hardware results for eigenvalues and zeromodes agree within a few percent with classical computations for up to 4-qubit operators.
- The bistable regime of the Schlögl model is identified as more amenable to quantum computation.
- A minimum of 5 qubits is shown to be required for an exact solution, achievable with near-term quantum computers.
Conclusions:
- Quantum computing, particularly with algorithms like VQD, QPE, and VQSVD, shows promise for simulating stochastic chemical kinetics.
- Near-term quantum devices are capable of providing accurate estimations for chemical kinetics problems.
- Further development towards 5-qubit systems will enable exact solutions for such problems.
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