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Local meshless methods obtain higher convergence rates when RBF approximations are augmented with monomials up to a given order. If the order of the approximation method is spatially variable, the numerical solution is said to be p-refined.…
In non-stationary signal processing, prior work has incorporated the quadratic-phase Fourier transform (QPFT) into the ambiguity function (AF) and Wigner distribution (WD) to enhance their performance. This paper introduces an advanced…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
We propose Frank--Wolfe (FW) algorithms with an adaptive Bregman step-size strategy for smooth adaptable (also called: relatively smooth) (weakly-) convex functions. This means that the gradient of the objective function is not necessarily…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier…
We present fast, spatially dispersionless and unconditionally stable high-order solvers for Partial Differential Equations (PDEs) with variable coefficients in general smooth domains. Our solvers, which are based on (i) A certain "Fourier…
Through the study of novel variants of the classical Littlewood-Paley-Stein $g$-functions, we obtain pointwise estimates for broad classes of highly-singular Fourier multipliers on $\mathbb{R}^d$ satisfying regularity hypotheses adapted to…
Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…
Particle filter (PF) sequential Monte Carlo (SMC) methods are very attractive for the estimation of parameters of time dependent systems where the data is either not all available at once, or the range of time constants is wide enough to…
We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…
We introduce a fast solver for the phase field crystal (PFC) and functionalized Cahn-Hilliard (FCH) equations with periodic boundary conditions on a rectangular domain that features the preconditioned Nesterov accelerated gradient descent…
This paper presents a Weakly Compressible Smoothed Particle Hydrodynamics (WCSPH) method for solving the two-equation Reynolds-Averaged Navier-Stokes (RANS) model. The turbulent wall-bounded flow with or without mild flow separation, a…
In this paper, we study the existence of random periodic solutions for semilinear SPDEs on a bounded domain with a smooth boundary. We identify them as the solutions of coupled forward-backward infinite horizon stochastic integral equations…
A Radial Basis Function Generated Finite-Differences (RBF-FD) inspired technique for evaluating definite integrals over the volume of the ball in three dimensions is described. Such methods are necessary in many areas of Applied…
A novel general formalism for the maximal symetrization and reduction of fields (MSRF) is proposed and applied to wavefunctions in solid state nanostructures. Its primary target is to provide an essential tool for the study and analysis of…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…