Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 2 ) 2, Ar 2, (H 2 O) 2, and HF─demonstrate that cavity confinement can significantly alter binding energies and geometries in a polarization-dependent manner. The framework provides an accurate and scalable tool for studying cavity-modified molecular structure and interactions.
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Awards: G1358492565, Interaction of electromagnetic pulses and nanostructures, G1453181110, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G2637842617, G3406661761, G3531953985, G3562386289, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5212984984, G5367127336, G5464919783, G6121277264, G6965887028, G7819756772, G8174472116, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI
OpenAlex ID: W7128959354