Year: 2025
Type: article
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.
Institutions: University of Trieste, Istituto Officina dei Materiali
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4414534460