ArticleJournal of chemical theory and computation2024
Toward Polaritonic Molecular Orbitals for Large Molecular Systems.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Polaritonic Coupled Cluster Theory for Unpolarized Cavities Exploiting Point-Group Symmetry.Journal of chemical theory and computation · 2026Article
- Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.Journal of chemical theory and computation · 2025Article
- Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025Review
- Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory.Journal of chemical theory and computation · 2025Article
- A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.Journal of chemical theory and computation · 2025Article
- Strong Coupling Quantum Electrodynamics Hartree-Fock Response Theory.The journal of physical chemistry. A · 2025Article
- Strong Coupling Møller-Plesset Perturbation Theory.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A comprehensive understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory tackles these aspects by providing consistent molecular orbitals in the strong coupling regime. The previous implementation, however, has significant convergence issues that limit the applicability. In this work, we introduce two second-order algorithms that significantly reduce the computational requirements, thereby enhancing the modeling of large molecular systems in QED environments. Furthermore, the implementation will enable the development of correlated methods based on a reliable molecular orbital framework as well as multi-level methodologies able to model the inclusion of solvent effects in this kind of complex systems.
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Registered trials
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