A review on the use of DFT for the prediction of the properties of nanomaterials

P Makkar, NN Ghosh - RSC advances, 2021 - pubs.rsc.org
Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …

Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters

A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

Plasmon–emitter interactions at the nanoscale

PAD Gonçalves, T Christensen, N Rivera… - Nature …, 2020 - nature.com
Plasmon–emitter interactions are of central importance in modern nanoplasmonics and are
generally maximal at short emitter–surface separations. However, when the separation falls …

Morphological instability of core-shell metallic nanoparticles

D Bochicchio, R Ferrando - Physical Review B—Condensed Matter and …, 2013 - APS
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of
special interest in several applications, such as in optics, catalysis, magnetism, and …

Symmetry breaking and morphological instabilities in core-shell metallic nanoparticles

R Ferrando - Journal of Physics: Condensed Matter, 2014 - iopscience.iop.org
Nanoalloys are bi-or multi-component metallic particles in the size range between 1 and 100
nm. Nanoalloys present a wide variety of structures and properties, which make them …

Kohn–Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations

TP Rossi, M Kuisma, MJ Puska… - Journal of Chemical …, 2017 - ACS Publications
Electronic excitations can be efficiently analyzed in terms of the underlying Kohn–Sham (KS)
electron–hole transitions. While such a decomposition is readily available in the linear …

Quantum corrections in nanoplasmonics: shape, scale, and material

T Christensen, W Yan, AP Jauho, M Soljačić… - Physical review …, 2017 - APS
The classical treatment of plasmonics is insufficient at the nanometer-scale due to quantum
mechanical surface phenomena. Here, an extension of the classical paradigm is reported …

Quantum plasmonics: from jellium models to ab initio calculations

A Varas, P García-González, J Feist, FJ García-Vidal… - …, 2016 - degruyter.com
Light-matter interaction in plasmonic nanostructures is often treated within the realm of
classical optics. However, recent experimental findings show the need to go beyond the …

Do we really need quantum mechanics to describe plasmonic properties of metal nanostructures?

T Giovannini, L Bonatti, P Lafiosca, L Nicoli… - ACS …, 2022 - ACS Publications
Optical properties of metal nanostructures are the basis of several scientific and
technological applications. When the nanostructure characteristic size is of the order of few …

A brief compendium of time-dependent density functional theory

CA Ullrich, Z Yang - Brazilian Journal of Physics, 2014 - Springer
Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …