ArticleJournal of chemical theory and computation2025
A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities.Journal of chemical theory and computation · 2026Article
- Collectively-Modified Intermolecular Electron Correlations: The Connection of Polaritonic Chemistry and Spin Glass Physics.Chemical reviews · 2026Review
- Cavity Born-Oppenheimer Coupled Cluster Theory: Toward Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime.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
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Authors and funding
4 authors.
Funding
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Abstract
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules strongly interact with light in quantum-electrodynamics (QED) environments. In fact, in this context, multireference effects might be induced or reduced by the presence of the field. In this work, we extend the complete active space self-consistent field (CASSCF) approach to polaritonic systems. The method is tested on benchmark multireference problems and applied to investigate field-induced effects on the electronic structure of well-known multiconfigurational processes. Strengths and limitations of the method have been thoroughly analyzed.
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Registered trials
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