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PreprintCC BYChemRxiv

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

  • Abir Kebabsa1
  • Rilinda Plakaj2,3
  • Merrine Samy1
  • Pierpaolo D’Antoni2,3
  • François Maurel1
  • Mauro Stener2,3,4
  • Eric Brémond1,5
5 affiliations
  1. 1Université Paris Cité, ITODYS, CNRS
  2. 2Department of Chemical and Pharmaceutical Sciences
  3. 3University of Trieste
  4. 4IOM-CNR, Istituto Officina dei Materiali, Basovizza SS-14, Km 163.5, Trieste, Italy, 34149
  5. 5Institut Universitaire de France (IUF)
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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.

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Cite

BibTeXRIS
BibTeX
@misc{kebabsa2026simplified,
  title = {{Simplified Time-Dependent Density-Functional Theory for Noble Metal Nanoclusters: Progress Toward the Tamm–Dancoff Approximation}},
  author = {Abir Kebabsa and Rilinda Plakaj and Merrine Samy and Pierpaolo D’Antoni and François Maurel and Mauro Stener and Eric Brémond},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15002665/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002665/v2},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Simplified Time-Dependent Density-Functional Theory for Noble Metal Nanoclusters: Progress Toward the Tamm–Dancoff Approximation
AU  - Abir Kebabsa
AU  - Rilinda Plakaj
AU  - Merrine Samy
AU  - Pierpaolo D’Antoni
AU  - François Maurel
AU  - Mauro Stener
AU  - Eric Brémond
PY  - 2026
DA  - 2026/10/04
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15002665/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15002665/v2
AB  - 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.
ER  -