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September 10, 2025Journal of Chemical Theory and ComputationOpen Access

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

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Authors

NVNam VuKAKenny AmpohMMMikuláš Matoušek

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Overview

New QED extension of complete active space self-consistent field theory improves modeling of strongly correlated systems, achieving enhanced accuracy in energy surfaces.

Key Points

  • This method provides improved accuracy in modeling potential energy surfaces for strongly coupled systems.
  • Numerical validation shows sub kcal/mol accuracy in energy surfaces in smaller active spaces than QED-CASCI.
  • The implementation allows for photon-mediated symmetry breaking in polaritonic systems.
  • Robust convergence properties enhance the reliability of cavity-induced correlation modeling.

Cite This Study

Vu et al. (2025) studied this question.

synapsesocial.com/papers/68c1dd9b54b1d3bfb60fc184https://doi.org/10.1021/acs.jctc.5c00927
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