Related papers: The Shirley reduced basis: a reduced order model f…
The properties of space-time modulated media operating in the sub-sonic regime are discussed based on rigorous Bloch-Floquet theory. A geometrical description in the frequency-wavenumber plane is developed to provide insight into the…
Rough surface scattering problems are always very challenging both theoretically and numerically. In this paper, we adopt the Bloch transform and the perturbation theory to investigate a special case, i.e., when the rough surface is a…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
In this paper, all-optical short-time Fourier transform (STFT) based on stimulated Brillouin scattering (SBS) is proposed and further used for real-time time-frequency analysis of different radio frequency (RF) signals. In the proposed…
We develop a six-band $\mathbf{k} \cdot \mathbf{p}$ model to describe the electronic structure and optical response of chiral multifold semimetals, such as RhSi. By means of invariants method we construct the effective Hamiltonian…
In this article, we propose a novel discretization method based on numerical integration for discretizing continuous systems, termed the $\alpha\beta$-approximation or Scalable Bilinear Transformation (SBT). In contrast to existing methods,…
This paper is devoted to the question of constructing a higher order Faber spline basis for the sampling discretization of functions with higher regularity than Lipschitz. The basis constructed in this paper has similar properties as the…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
Semi-lagrangian schemes for discretization of the dynamic programming principle are based on a time discretization projected on a state-space grid. The use of a structured grid makes this approach not feasible for high-dimensional problems…
We investigate the one-triplet dispersion in a modified Shastry-Sutherland Model for SrCu_2(BO_3)_2 by means of a series expansion about the limit of strong dimerization. Our perturbative method is based on a continuous unitary…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
The scaled harmonic oscillator basis (SHO) is derived by a local scaling-point transformation of the spherical harmonic oscillator radial wave functions. The unitary scaling transformation produces a basis with improved asymptotic…
Parametric derivatives of statistics are highly desired quantities in prediction, design optimization and uncertainty quantification. In the presence of chaos, the rigorous computation of these quantities is certainly possible, but…
A theory of Ruelle-Pollicott (RP) resonances for stochastic differential systems is presented. These resonances are defined as the eigenvalues of the generator (Kolmogorov operator) of a given stochastic system. By relying on the theory of…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
Band formation in periodic media is a central topic in undergraduate solid-state physics, typically introduced through Bloch's theorem as an eigenvalue problem in reciprocal space for infinitely periodic systems. While mathematically…
The regularity of refinable functions has been analysed in an extensive literature and is well-understood in two cases: 1) univariate 2) multivariate with an isotropic dilation matrix. The general (non-isotropic) case offered a great…
The aim of this article is to propose a new reduced-order modelling approach for parametric eigenvalue problems arising in electronic structure calculations. Namely, we develop nonlinear reduced basis techniques for the approximation of…
We rigorously derive non-equilibrium space-time fluctuation for the particle density of a system of reflected diffusions in bounded Lipschitz domains in $\mathbb R^d$. The particles are independent and are killed by a time-dependent…