AI Article Synopsis
- This study focuses on implementing triplet excitation-energy transfer (TEET) couplings using a specific theory called subsystem-based time-dependent density-functional theory (sTDDFT).
- It finds that while traditional sTDDFT methods work well for describing singlet energy transfer, they fall short for TEET, but a newer method called projection-based embedding (PbE) improves accuracy for these processes.
- The research also introduces a combined approach using mixed PbE and NAKE methods to effectively explore TEET in complex environments with solvated chromophores, striking a good balance between accuracy and computational efficiency.
Article Abstract
We present an implementation of triplet excitation-energy transfer (TEET) couplings based on subsystem-based time-dependent density-functional theory (sTDDFT). TEET couplings are systematically investigated by comparing "exact" and approximate variants of sTDDFT. We demonstrate that, while sTDDFT utilizing explicit approximate non-additive kinetic energy (NAKE) density functionals is well-suited for describing singlet EET processes, it is inadequate for characterizing TEET. However, we show that projection-based embedding (PbE)-based sTDDFT addresses the challenges faced by NAKE-sTDDFT and emerges as a promising method for accurately describing electronic couplings in TEET processes. We also introduce the mixed PbE-/NAKE-embedding procedure to investigate the TEET effects in solvated pairs of chromophores. This approach offers a good balance between accuracy and efficiency, enabling comprehensive studies of TEET processes in complex environments.
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| http://dx.doi.org/10.1021/acs.jctc.3c01365 | DOI Listing |
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