Related papers: The Spectral Ewald method for singly periodic doma…
By using quasi--derivatives, we develop a Fourier method for studying the spectral properties of one dimensional Schr\"odinger operators with periodic singular potentials.
A spectral method is considered for approximating the fractional Laplacian and solving the fractional Poisson problem in 2D and 3D unit balls. The method is based on the explicit formulation of the eigenfunctions and eigenvalues of the…
The ENUF method, i.e., Ewald summation based on the Non-Uniform FFT technique (NFFT), is implemented in Dissipative Particle Dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
In the present paper we describe a simple black box algorithm for efficiently and accurately solving scattering problems related to the scattering of time-harmonic waves from radially-symmetric potentials in two dimensions. The method uses…
The Finite Difference Time Domain (FDTD) method is a widely used numerical technique for solving Maxwell's equations, particularly in computational electromagnetics and photonics. It enables accurate modeling of wave propagation in complex…
The singular values of convolutional mappings encode interesting spectral properties, which can be used, e.g., to improve generalization and robustness of convolutional neural networks as well as to facilitate model compression. However,…
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…
We focus on a recently developed generalized pseudospectral method for accurate, efficient treatment of certain central potentials of interest in various branches in quantum mechanics, usually having singularity. Essentially this allows…
The scattering of electromagnetic pulses is described using a non-singular boundary integral method to solve directly for the field components in the frequency domain, and Fourier transform is then used to obtain the complete space-time…
In this article, we study numerical approximation of eigenvalue problems of the Schr\"{o}dinger operator $\displaystyle -\Delta u + \frac{c^2}{|x|^2}u$. There are three stages in our investigation: We start from a ball of any dimension, in…
Fourier transform-based methods enable accurate, dispersion-free simulations of time-domain scattering problems by evaluating solutions to the Helmholtz equation at a discrete set of frequencies sufficient to approximate the inverse Fourier…
Multiscale Proper Orthogonal Decomposition (mPOD) decomposes fluid flows into energy-optimal modes within prescribed frequency bands by combining Proper Orthogonal Decomposition with a multiresolution analysis (MRA). In its classical…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
Recently, Gimbutas et al derived an elegant representation for the Green's functions of Stokes flow in a half-space. We present a fast summation method for sums involving these half-space Green's functions (stokeslets, stresslets and…
We present a novel numerical method for solving the elliptic partial differential equation problem for the electrostatic potential with piecewise constant conductivity. We employ an integral equation approach for which we derive a system of…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
The use of Fourier methods in wave-front reconstruction can significantly reduce the computation time for large telescopes with a high number of degrees of freedom. However, Fourier algorithms for discrete data require a rectangular data…
Coupled-mode systems are used in physical literature to simplify the nonlinear Maxwell and Gross-Pitaevskii equations with a small periodic potential and to approximate localized solutions called gap solitons by analytical expressions…