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In this paper, we propose efficient and accurate numerical methods for computing the ground state and dynamics of the dipolar Bose-Einstein condensates utilising a newly developed dipole-dipole interaction (DDI) solver that is implemented…
A numerical scheme is presented for approximating fractional order Poisson problems in two and three dimensions. The scheme is based on reformulating the original problem posed over $\Omega$ on the extruded domain…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…
A new fast multipole formulation for solving elliptic difference equations on unbounded domains and its parallel implementation are presented. These difference equations can arise directly in the description of physical systems, e.g.…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
In the settings of Euclidean Jordan algebras, normal decomposition systems (or Eaton triples), and structures induced by complete isometric hyperbolic polynomials, we consider the problem of optimizing a certain combination (such as the…
For smooth finite fields $F_q$ (i.e., when $q-1$ factors into small primes) the Fast Fourier Transform (FFT) leads to the fastest known algebraic algorithms for many basic polynomial operations, such as multiplication, division,…
We propose an efficient and accurate solver for the nonlocal potential in the Davey-Stewartson equation using nonuniform FFT (NUFFT). A discontinuity in the Fourier transform of the nonlocal potential causes accuracy locking if the…
A new scheme is presented for imposing periodic boundary conditions on unit cells with arbitrary source distributions. We restrict our attention here to the Poisson, modified Helmholtz, Stokes and modified Stokes equations. The approach…
We present a high-order accurate boundary-based solver for three-dimensional (3D) frequency-domain scattering from a doubly-periodic grating of smooth axisymmetric sound-hard or transmission obstacles. We build the one-obstacle solution…
The application of error-free transformation (EFT) is recently being developed to solve ill-conditioned problems. It can reduce the number of arithmetic operations required, compared with multiple precision arithmetic, and also be applied…
A large number of NP-hard graph problems can be solved in $f(w)n^{O(1)}$ time and space when the input graph is provided together with a tree decomposition of width $w$, in many cases with a modest exponential dependence $f(w)$ on $w$.…
The paper presents a general strategy to solve ordinary differential equations (ODE), where some coefficient depend on the spatial variable and on additional random variables. The approach is based on the application of a recently developed…
High-order numerical methods for solving elliptic equations over arbitrary domains typically require specialized machinery, such as high-quality conforming grids for finite elements method, and quadrature rules for boundary integral…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The current Bayesian FFT algorithm relies on direct differentiation to obtain the posterior covariance matrix (PCM), which is time-consuming, memory-intensive, and hard to code, especially for the multi-setup operational modal analysis…
An efficient solver for the three dimensional free-space Poisson equation is presented. The underlying numerical method is based on finite Fourier series approximation. While the error of all involved approximations can be fully controlled,…
We present a numerical method for solving the Poisson equation on a nested grid. The nested grid consists of uniform grids having different grid spacing and is designed to cover the space closer to the center with a finer grid. Thus our…