Related papers: The Spectral Ewald method for singly periodic doma…
We present a fast and accurate algorithm for the evaluation of nonlocal (long-range) Coulomb and dipole-dipole interactions in free space. The governing potential is simply the convolution of an interaction kernel $U(\bx)$ and a density…
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…
In this paper, we present a novel pseudospectral (PS) method for solving a new class of initial-value problems (IVPs) of time-dependent one-dimensional fractional partial differential equations (FPDEs) with variable coefficients and…
The three most common methods, Ewald, fast multipole (FMM) and the particle-particle particle-mesh (PPPM), used to compute the interactions in many body Coulombic systems are compared for single and multi-processor machines. The Ewald…
An efficient approach to handle localized states by using spectral methods (SM) in one and three dimensions is presented. The method consists of transformation of the infinite domain to the bounded domain in $(0, \pi)$ and using the Fourier…
A method to compute the bound state eigenvalues and eigenfunctions of a Schr\"{o}dinger equation or a spinless Salpeter equation with central interaction is presented. This method is the generalization to the three-dimensional case of the…
The convolution potential arises in a wide variety of application areas, and its efficient and accurate evaluation encounters three challenges: singularity, nonlocality and anisotropy. We introduce a fast algorithm based on a far-field…
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained…
We propose a novel and simple spectral method based on the semi-discrete Fourier transforms to discretize the fractional Laplacian $(-\Delta)^\frac{\alpha}{2}$. Numerical analysis and experiments are provided to study its performance. Our…
This paper is the second part of a threefold article, aimed at solving numerically the Poisson problem in three-dimensional prismatic or axisymmetric domains. In the first part of this series, the Fourier Singular Complement Method was…
The kernel truncation method (KTM) is a commonly-used algorithm to compute the convolution-type nonlocal potential $\Phi(x)=(U\ast \rho)(x), ~x \in {\mathbb R^d}$, where the convolution kernel $U(x)$ might be singular at the origin and/or…
The computational efficiency of many neural operators, widely used for learning solutions of PDEs, relies on the fast Fourier transform (FFT) for performing spectral computations. As the FFT is limited to equispaced (rectangular) grids,…
We present a spectrally-accurate scheme to turn a boundary integral formulation for an elliptic PDE on a single unit cell geometry into one for the fully periodic problem. Applications include computing the effective permeability of…
Two exponential wave integrator Fourier pseudospectral (EWI-FP) methods are presented and analyzed for the long-time dynamics of the Dirac equation with small potentials characterized by $\varepsilon \in (0, 1]$ a dimensionless parameter.…
We present a fast algorithm for evaluating the (non-smooth) solution of the free-space two-dimensional (2D) scalar wave equation with many point sources, each with a high-frequency band-limited time signature. Such an algorithm is key to an…
The Fourier spectrum at a fractional period is often examined when extracting features from biological sequences and time series. It reflects the inner information structure of the sequences. A fractional period is not uncommon in time…
We present a refinement of the Spectral Method by incorporating an optimization method into it and generalize it to two space dimensions. We then apply this Refined Spectral Method as an extremely accurate technique for finding the bound…
The application of Fourier analysis in combination with the Proper Orthogonal Decomposition (POD) is investigated. In this approach to turbulence decomposition, which has recently been termed Spectral POD (SPOD), Fourier modes are…
In this note, we derive Ewald sums for Yukawa potential for three dimensional systems with two dimensional periodicity. This sums are derived from the Ewald sums for Yukawa potentials with three dimensional periodicity [G. Salin and J.-M.…
The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PPPM) methods, which rely on Ewald splitting and the fast…