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  3. Selected Configuration Interaction Using Time-evolved Population Statistics.
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  3. Selected Configuration Interaction Using Time-evolved Population Statistics.

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Selected Configuration Interaction Using Time-Evolved Population Statistics.

Tim Weaving1,2, Angus Mingare2, Alexis Ralli1,2

  • 1QMatter, Inc., Office 109, 254 Chapman Rd, Suite 101-B, Newark, Delaware 19702, United States.

Journal of Chemical Theory and Computation
|April 22, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

This study introduces an occupancy-guided quantum approach for Selected Configuration Interaction (SCI) in molecular electronic structure theory. It enhances quantum-SCI (QSCI) by using quantum state dynamics to improve configuration subspace selection for accurate electronic structure calculations.

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Area of Science:

  • Quantum computing applications in chemistry
  • Molecular electronic structure theory
  • Computational quantum chemistry

Background:

  • Selected Configuration Interaction (SCI) constructs adaptable configuration subspaces for accurate molecular electronic structure calculations.
  • Quantum-SCI (QSCI) leverages quantum resources to guide subspace construction, addressing classical computational challenges in state sampling and dynamics.
  • Existing QSCI methods often rely on error-mitigated quantum measurements to form subspaces.

Purpose of the Study:

  • To propose an alternative QSCI approach that integrates classically inaccessible quantum information into the selection criteria.
  • To enhance subspace expansion pathways by biasing selection using quantum state population statistics.
  • To improve the accuracy and compactness of wave function descriptions in electronic structure calculations.

Main Methods:

  • Developed an occupancy-guided expansion method using population statistics of time-evolved quantum states to predict important configurations.
  • Combined quantum-guided subspace expansion with direct sampling of configurations from the quantum state.
  • Incorporated multireference perturbation theory to account for correlations outside the selected subspace.
  • Implemented and demonstrated the approach on a 42-qubit IQM superconducting device for the SiH4 molecule.

Main Results:

  • The occupancy-guided expansion successfully biases subspace selection, complementing direct sampling and allowing higher-order excitations.
  • The quantum-SCI method was successfully applied to compute the potential energy curve of SiH4.
  • Benchmarking against Heatbath CI assessed the compactness and accuracy of the resulting wave function.

Conclusions:

  • The proposed occupancy-guided QSCI approach offers a novel pathway for constructing accurate configuration interaction wave functions.
  • This method effectively injects quantum-derived information into the selection process, potentially overcoming classical limitations.
  • The successful hardware demonstration highlights the potential of quantum computing for advancing molecular electronic structure theory.