Related papers: Nanoplasmonics simulations at the basis set limit …
Advances in the field of plasmonics, that is, nanophotonics based on optical properties of metal nanostructures, paved the way for the development of ultrasensitive biological sensors and other devices whose operating principles are based…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Non-local effects in the optical response of noble metals are shown to produce significant blueshift and near-field quenching of plasmons in nanoparticle dimers, nanoshells, and thin metal waveguides. Compared with a local description…
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
In this paper we present an analytical solution for the eigenmodes and corresponding electric field of a composite system made of a nanorod in the vicinity of a plasmonic semi-infinite metallic system. To be specific, we choose Silver as…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
Accurate and fast calculations of localized surface plasmon resonances (LSPR) in metallic nanoparticles is essential for applications in sensing, nano-optics, and energy harvesting. Although full-wave numerical techniques such as the…
I present a direct and intuitive eigenmode method that evaluates the near-field enhancement around the surface of metallic nanoparticles of arbitrary shape. The method is based on the boundary integral equation in the electrostatic limit.…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
In this work we address the Multiscale Spectral Generalized Finite Element Method (MS-GFEM) developed in [I. Babu\v{s}ka and R. Lipton, Multiscale Modeling and Simulation 9 (2011), pp. 373--406]. We outline the numerical implementation of…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We target time-dependent partial differential equations (PDEs) with heterogeneous coefficients in space and time. To tackle these problems, we construct reduced basis/ multiscale ansatz functions defined in space that can be combined with…
We investigate the applicability of the coupled multipole model and its modification in the framework of the zero-order Born approximation for modeling of light focusing by finite-size nanostructures of silicon nanospheres, supporting…
The generation in artificial composites of a magnetic response to light comparable in magnitude with the natural electric response, may offer an invaluable control parameter for a fine steering of light at the nanoscale. In many…
Multilayer assemblies of metal nanoparticles can act as photonic structures, where collective plasmon resonances hybridize with cavity modes to create plasmon-polariton states. For sufficiently strong coupling, plasmon polaritons…
We present a method to locally probe spatially varying chemical composition of soft matter systems by use of optically controlled and elastically self-assembled plasmonic nanoantennae. Disc-shaped metal particles with sharp irregular edges…
Electron beam imaging is a common technique used for characterizing the morphology of plasmonic nanostructures. During the imaging process, the electron beam interacts with traces of organic material in the chamber and produces a well-know…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…