Related papers: First-principles density-functional calculations u…
Silicon photonic integrated circuits offer significant improvements in processing bandwidth, power efficiency, and low latency, addressing the needs of future microwave communication systems. Several successful applications have been…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
We theoretically demonstrated and experimentally verified high-order radial spoof localized surface plasmon resonances supported by textured metal particles. Through an effective medium theory and exact numerical simulations, we show the…
This dissertation presents two signal processing methods using specially designed localized kernels for parameter recovery under noisy condition. The first method addresses the estimation of frequencies and amplitudes in multidimensional…
In scattered data approximation, the span of a finite number of translates of a chosen radial basis function is used as approximation space and the basis of translates is used for representing the approximate. However, this natural choice…
Basic Smoothed Particle Hydrodynamics (SPH) models exhibit excessive, numerical dissipation in the simulation of water wave propagation. This can be remedied using higher-order approaches such as kernel gradient correction, which introduce…
The purpose of this paper is to construct universal, auto--adaptive, localized, linear, polynomial (-valued) operators based on scattered data on the (hyper--)sphere $\SS^q$ ($q\ge 2$). The approximation and localization properties of our…
This note constructs a local generalized finite element basis for elliptic problems with heterogeneous and highly varying coefficients. The basis functions are solutions of local problems on vertex patches. The error of the corresponding…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Spatial statistics is concerned with the analysis of data that have spatial locations associated with them, and those locations are used to model statistical dependence between the data. The spatial data are treated as a single realisation…
Current and upcoming large-scale structure surveys place stringent requirements on the mitigation of observational systematics in order to achieve their unprecedented constraining power. In this work, we investigate the potential use of the…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
This paper presents a very simple analytical model for the design of Frequency Selective Surfaces based on Complementary Split Ring Resonators (CSRR) within the microwave range. Simple expressions are provided for the most important…
We survey functional analytic methods for studying subwavelength resonator systems. In particular, rigorous discrete approximations of Helmholtz scattering problems are derived in an asymptotic subwavelength regime. This is achieved by…
Characteristic modes of a spherical shell are found analytically as spherical harmonics normalized to radiate unitary power and to fulfill specific boundary conditions. The presented closed-form formulas lead to a proposal of precise…
We study the scattering of waves in systems with losses or gains simulated by imaginary potentials. This is done for a complex delta potential that corresponds to a spatially localized absorption or amplification. In the Argand plane the…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
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…