ArticleThe journal of physical chemistry. A2025
Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting.
Article in The journal of physical chemistry. A, 2025. 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
The Resolution of the Identity (RI) technique has been employed to enhance the computational efficiency of Range-Separated (RS) exchange-correlation (xc-) functionals at the time-dependent density functional theory (TDDFT) level using the Hybrid Diagonal Approximation. RI has been implemented within the polTDDFT algorithm (a complex damped polarization method) as part of the AMS/ADF program suite. Comparison between the present TDDFT simulations and the Casida algorithm, for both the model ethylene-tetrafluoroethylene charge-transfer system and the experimental photoabsorption spectrum of a large donor-acceptor-acceptor triad, demonstrates the method's excellent accuracy and efficiency. The present method provides a reliable and computationally efficient tool to predict photoabsorption spectra in the presence of charge-transfer transitions and is suitable for applications to large systems with sizes up to several hundred atoms.
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