Related papers: Unfolding method for the first-principles LCAO ele…
Spectral embedding uses eigenfunctions of the discrete Laplacian on a weighted graph to obtain coordinates for an embedding of an abstract data set into Euclidean space. We propose a new pre-processing step of first using the eigenfunctions…
Spherical Gauss-Laguerre (SGL) basis functions, i.e., normalized functions of the type $L_{n-l-1}^{(l + 1/2)} (r^2) r^{l} Y_{lm}(\vartheta,\varphi)$, $|m| \leq l < n \in \mathbb{N}$, $L_{n-l-1}^{(l + 1/2)}$ being a generalized Laguerre…
We propose a novel strategy to derive explicit and uniform upper bounds on the particle spectrum of six-dimensional gravitational theories with minimal supersymmetry, focusing initially on the tensor sector. The strategy is motivated by…
A solid object's geometry, density, and elastic moduli completely determine its spectrum of normal modes. Solving the inverse problem - determining a material's elastic moduli given a set of resonance frequencies and sample geometry -…
Nanochannels provide means for detailed experiments on the effect of confinement on biomacromolecules, such as DNA. We here introduce a model for the complete unfolding of DNA from the circular to linear configuration. Two main ingredients…
The Calder\'on formulas (i.e., the combination of single-layer and hyper-singular boundary integral operators) have been widely utilized in the process of constructing valid boundary integral equation systems which could possess highly…
We investigate Beurling-Fourier algebras, a weighted version of Fourier algebras, on various Lie groups focusing on their spectral analysis. We will introduce a refined general definition of weights on the dual of locally compact groups and…
In an ultrasonic array system, increasing the aperture size to achieve a high resolution requires more transmit and receive channels, thus making it essential to have an analysis technique that can reconstruct the shape and physical…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
1. Parameter inference from distorted measurements is discussed. 2. Smeared measurements are unfolded without explicit regularization. The corresponding results are unbiased and permit to fit parameters and to apply quantitative…
This paper develops a finite-difference analogue of the boundary integral/element method for the numerical solution of two-dimensional exterior scattering from scatterers of arbitrary shapes. The discrete fundamental solution, known as the…
A constructive procedure is proposed for formulation of linear differential equations invariant under global symmetry transformations forming a semi-simple Lie algebra f. Under certain conditions f-invariant systems of differential…
The one-electron spectral-weight function of the half-filled ionic Hubbard model is calculated by means of Quantum Monte Carlo. A metallic regimen occurs between two values of the coupling constant (Hubbard U) U1 < U2 . The system is a band…
In this article, the electronic band structure $\beta-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $\beta-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure…
The spectral decomposition of the elastic wave operator in a layered isotropic half-space is derived by means of standard functional analytic methods. Particular attention is paid to the coupled $P$-$SV$ waves. The problem is formulated…
We present a thorough study of the differential geometry of weightings and develop the theory of weightings for vector bundles, Lie groupoids, and Lie algebroids. We begin by extending the work of Loizides and Meinrenken on weighted…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…