相关论文: Fast Ewald summation for electrostatic potentials …
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free energy surface, but rather of its gradient.…
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…
An accelerated boundary integral method for Stokes flow of a suspension of deformable particles is presented for an arbitrary domain and implemented for the important case of a planar slit geometry. The computational complexity of the…
The evaluation of long-range potentials in periodic, many-body systems arises as a necessary step in the numerical modeling of a multitude of interesting physical problems. Direct evaluation of these potentials requires O(N^2) operations…
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 compare the accuracy, convergence rate and computational cost of eigenerosion (EE) and phase-field (PF) methods. For purposes of comparison, we specifically consider the standard test case of a center-crack panel loaded in biaxial…
Quantum computing holds the promise of solving computational mechanics problems in polylogarithmic time, meaning computational time scales as $\mathscr{O}((\log N)^c)$, where $N$ is the problem size and $c$ a constant. We propose a quantum…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
We present a spectrally accurate fast algorithm for evaluating the solution to the scalar wave equation in free space driven by a large collection of point sources in a bounded domain. With $M$ sources temporally discretized by $N_t$ time…
Consider the elastic scattering of a time-harmonic wave by multiple well separated rigid particles in two dimensions. To avoid using the complex Green's tensor of the elastic wave equation, we utilize the Helmholtz decomposition to convert…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
Boundary value problems for integrable nonlinear evolution PDEs formulated on the half-line can be analyzed by the unified method introduced by one of the authors and used extensively in the literature. The implementation of this general…
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 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…
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 an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
Physical unclonable functions (PUFs) involve challenging practical applications of error-correcting codes (ECCs), requiring extremely low failure rates on the order of $10^{-6}$ and below despite raw input bit error rates as high as 22%.…
We developed a fast numerical algorithm for solving the three dimensional vectorial Helmholtz equation that arises in electromagnetic scattering problems. The algorithm is based on electric field integral equations and is essentially a…
Fast and high-order accurate algorithms for three dimensional elastic scattering are of great importance when modeling physical phenomena in mechanics, seismic imaging, and many other fields of applied science. In this paper, we develop a…