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Simplified Time-Dependent Density-Functional Theory for Noble Metal Nanoclusters: Progress Toward the Tamm–Dancoff Approximation

Year: 2026
Type: preprint
Abstract: We investigate the optical and plasmonic properties of noble metal nanoclusters containing up to a few hundred atoms using the simplified time-dependent density functional theory (sTDDFT) framework. Extending our previous work based on the Tamm--Dancoff approximation (sTDA), we assess the impact of solving the full Casida equation on the computed photoabsorption spectra. Compared with sTDA, the full sTDDFT formalism yields enhanced plasmon-band intensities and systematically red shifts plasmon-band positions, while preserving the overall spectral profile in the 2--5 eV range at a still affordable computational cost. We further show that global and range-separated hybrid functionals are essential for a reliable description of plasmon resonances. Benchmarking against damped complex-polarizability TDDFT (polTDDFT) demonstrates that sTDDFT provides an efficient and reliable alternative for describing the optical response of noble metal nanoclusters.
Source: ChemRxiv
DOI: 10.26434/chemrxiv.15002665/v2
Authors: Abir Kebabsa, Rilinda Plakaj, Merrine Samy, Pierpaolo D’Antoni, François Maurel, Mauro Stener, Eric Brémond
Institutions: Centre National de la Recherche Scientifique, Université Paris Cité, Interfaces Traitements Organisation et Dynamique des Systèmes, University of Trieste, Istituto Officina dei Materiali, Institut Universitaire de France
Language: English
Open Access status: green
OpenAlex ID: W7220375858
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