Fast & efficient plasmonic excitations in metallic nanoparticles

Tddfttb nanoparticles

The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold, and mixed silver-gold nanoclusters are obtained at a fraction of the time of the full TD-DFT calculation.

The TD-DFT+TB does not need an explicit parametrization, in contrast to a full tight-binding approach (TDDFTB). Furthermore, in contrast to the minimal basis sets used in DFTB, the TD-DFT+TB approach is based on ground state orbitals from DFT. Therefore, TD-DFT+TB can access a much wider range of excitations, including the plasmonic ones characteristic for metallic nanoparticles.

This work forms part of collaboration between the groups of Jamshidi and Visscher. The TD-DFT+TB approach is available in ADF2016 and later versions. See the manual or example input files for the Ag and Au nanoparticles.

See also: Very fast (chir)optical spectra of metal nanoparticles with POLTDDFT

Go to overview

Stay up to date!

Subscribe to our newsletter (5 times a year) to stay up to date about news, job openings, functionality and events such as webinars and workshops!

No sales. No spam. Occasional notifications. Unsubscribe anytime.