This research shows enhanced computational efficiency in time-dependent density functional theory, indicating improved accuracy for predicting photoabsorption spectra.
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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D’Antoni et al. (2025) studied this question.
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