Related papers: Generalized Sturmian Functions in prolate spheroid…
We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…
A fast algorithm (linear in the degrees of freedom) for the solution of linear variable-coefficient rational-order fractional integral and differential equations is described. The approach is related to the ultraspherical method for…
A spectral method is developed for the direct solution of linear ordinary differential equations with variable coefficients. The method leads to matrices which are almost banded, and a numerical solver is presented that takes O(m^2n)…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
Spectral measures arise in numerous applications such as quantum mechanics, signal processing, resonances, and fluid stability. Similarly, spectral decompositions (pure point, absolutely continuous and singular continuous) often…
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…
Within the well-established optical response function formalism, a new strategy with the central idea of employing the forward-backward stochastic Schr\"{o}dinger equations in a segmented way to accurately obtain the two-dimensional (2D)…
The main result of this thesis is an efficient protocol to determine the frequencies of a signal $C(t)= \sum_k |a_k|^2 e^{i \omega_k t}$, which is given for a finite time, to a high degree of precision. Specifically, we develop a theorem…
Hard X-ray spectra in solar flares provide knowledge of the electron spectrum that results from acceleration and propagation in the solar atmosphere. However, the inference of the electron spectra from solar X-ray spectra is an ill-posed…
In this work, we first give some mathematical preliminaries concerning the generalized prolate spheroidal wave function (GPSWFs). These set of special functions have been introduced in [16] and [7] and they are defined as the infinite and…
We propose a multiscale spectral generalized finite element method (MS-GFEM) for discontinuous Galerkin (DG) discretizations. The method builds local approximations on overlapping subdomains as the sum of a local source solution and a…
The first focus of this paper is the characterization of the spectrum and the singular values of the coefficient matrix stemming from the discretization with space-time grid for a parabolic diffusion problem and from the approximation of…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…
The application of orthonormal basis functions such as Prolate Spheroidal Wave Functions (PSWF) for accurate source modeling in radio astronomy has been comprehensively studied. They are of great importance for high fidelity, high dynamic…
We develop a non-Gaussian variational approach that enables us to study both equilibrium and far-from-equilibrium physics of the two-dimensional Fermi polaron. This method provides an unbiased analysis of the polaron-to-molecule phase…
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schr\"{o}dinger equation for the motion of the nuclei not only for the simple case of uncoupled,…
In this work, a Generalized Finite Difference (GFD) scheme is presented for effectively computing the numerical solution of a parabolic-elliptic system modelling a bacterial strain with density-suppressed motility. The GFD method is a…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
In this paper, we discuss the application of the Generalized Finite Element Method (GFEM) to approximate the solutions of quasilinear elliptic equations with multiple interfaces in one dimensional space. The problem is characterized by…