Related papers: Nanoplasmonics simulations at the basis set limit …
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
An optimal control approach based on multiple parameter genetic algorithms is applied to the design of plasmonic nanoconstructs with pre-determined optical properties and functionalities. We first develop nanoscale metallic lenses that…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…
The optical cross sections of plasmonic nanoparticles are intricately linked to the morphology of the particle. If this connection can be made accurately enough, it would become possible to determine a particles shape solely from its…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
From a structural point of view, plasmonic nanoparticles are always at least two-layer structures with a dielectric layer of stabilizing, targeting, fluorescent, Raman, or other functional molecules. To optimize the optical properties of…
The use of metal nanostructures for colourization has attracted a great deal of interest with the recent developments in plasmonics. However, the current top-down colourization methods based on plasmonic concepts are tedious and time…
The plasmonic response of nanoparticles is exploited in many subfields of science and engineering to enhance optical signals associated with probes of nanoscale and subnanoscale entities. We develop a numerical algorithm based on previous…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
Noble metal nanoparticles show specific optical properties due to the excitation of localized surface plasmons that make them attractive candidates for highly sensitive bionanosensors. The underlying physical principle is either an…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…