Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

Tuomas P. Rossi, S. Lehtola, Arto Sakko, Martti J. Puska, Risto M. Nieminen

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

13 Sitaatiot (Scopus)
472 Lataukset (Pure)

Abstrakti

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate that the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.
AlkuperäiskieliEnglanti
Artikkeli094114
Sivut1-9
Sivumäärä9
JulkaisuJournal of Chemical Physics
Vuosikerta142
Numero9
DOI - pysyväislinkit
TilaJulkaistu - 2015
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

  • basis sets
  • completeness-optimization
  • nanoplasmonics
  • time-dependent density functional theory

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