ArticleJournal of chemical theory and computation2026
Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We introduce a quantum-electrodynamical time-dependent density functional theory with a tensor-product representation (QED-TDDFT-TP) to model molecules strongly coupled to quantized cavity fields. By combining real-space electronic wave functions with truncated Fock-space photon states, the method captures light-matter correlations at a computational cost close to standard DFT. Benchmark calculations show good agreement with QED-FCI and QED-CASCI for ground-state energies and polaritonic spectra. Applications to weakly bound dimers─including (H
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