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PreprintCC BYChemRxiv

Symmetry-adapted perturbation theory for cavity-modified intermolecular interactions: QED-SAPT0 theory and implementation

  • Kenny Ampoh1,2
  • Ian Chaput1,2
  • Ashlyn Shehan1,2
  • Tran Nguyen1,2
  • Laila Eshel1,2,3
  • Jonathan J. Foley1,2
  1. 1Department of Chemistry
  2. 2University of North Carolina Charlotte
  3. 3Brandeis University
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Abstract

We develop a cavity quantum electrodynamics symmetry adapted perturbation theory (QED-SAPT) formalism that directly models intermolecular interactions in quantized cavity environments. By formulating the zeroth-order problem in a coherent state basis, we define the inter-monomer perturbation as the sum of the standard Coulombic contribution and an inter-monomer dipole self energy contribution. This yields a particularly convenient structure whereby the new inter-monomer cavity components can be incorporated through a simple augmentation of the dressed integrals that arise in standard SAPT theory. We also leverage this structure in a density fitted implementation and demonstrate the performance advantage over an implementation that utilizes the full electron integral tensor. Finally, we utilize this formalism to explore several representative molecular clusters from the S66 data set and provide comparison to QED-CCSD and QED-DFT formalisms.

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Cite

BibTeXRIS
BibTeX
@misc{ampoh2026symmetryadapted,
  title = {{Symmetry-adapted perturbation theory for cavity-modified intermolecular interactions: QED-SAPT0 theory and implementation}},
  author = {Kenny Ampoh and Ian Chaput and Ashlyn Shehan and Tran Nguyen and Laila Eshel and Jonathan J. Foley},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010615/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010615/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Symmetry-adapted perturbation theory for cavity-modified intermolecular interactions: QED-SAPT0 theory and implementation
AU  - Kenny Ampoh
AU  - Ian Chaput
AU  - Ashlyn Shehan
AU  - Tran Nguyen
AU  - Laila Eshel
AU  - Jonathan J. Foley
PY  - 2026
DA  - 2026/10/16
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010615/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010615/v1
AB  - We develop a cavity quantum electrodynamics symmetry adapted perturbation theory (QED-SAPT) formalism that directly models intermolecular interactions in quantized cavity environments. By formulating the zeroth-order problem in a coherent state basis, we define the inter-monomer perturbation as the sum of the standard Coulombic contribution and an inter-monomer dipole self energy contribution. This yields a particularly convenient structure whereby the new inter-monomer cavity components can be incorporated through a simple augmentation of the dressed integrals that arise in standard SAPT theory. We also leverage this structure in a density fitted implementation and demonstrate the performance advantage over an implementation that utilizes the full electron integral tensor. Finally, we utilize this formalism to explore several representative molecular clusters from the S66 data set and provide comparison to QED-CCSD and QED-DFT formalisms.
ER  -