Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Date
2015
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
9
Series
Journal of Chemical Physics, Volume 142, issue 9, pp. 1-9
Abstract
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.Description
Keywords
basis sets, completeness-optimization, nanoplasmonics, time-dependent density functional theory
Other note
Citation
Rossi, T P, Lehtola, S, Sakko, A, Puska, M J & Nieminen, R M 2015, ' Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets ', Journal of Chemical Physics, vol. 142, no. 9, 094114, pp. 1-9 . https://doi.org/10.1063/1.4913739