Related papers: Kroneckerised Particle Mesh Ewald
A new method for Ewald summation in planar/slablike geometry, i.e. systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series…
State-of-the-art embeddings often capture distinct yet complementary discriminative features: For instance, one image embedding model may excel at distinguishing fine-grained textures, while another focuses on object-level structure.…
The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…
In a number of problems in computational physics, a finite sum of kernel functions centered at $N$ particle locations located in a box in three dimensions must be extended by imposing periodic boundary conditions on box boundaries. Even…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
Kernel methods are a highly effective and widely used collection of modern machine learning algorithms. A fundamental limitation of virtually all such methods are computations involving the kernel matrix that naively scale quadratically…
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…
Kronecker products of unitary Fourier matrices play important role in solving multilevel circulant systems by a multidimensional Fast Fourier Transform. They are also special cases of complex Hadamard (Zeilinger) matrices arising in many…
Previous work has provided methods for decomposing unitary matrices to series of quantum multiplexers, but the multiplexers created in this way are highly non-minimal. This paper presents a new approach for optimizing quantum multiplexers…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
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…
The Fast Multipole Method (FMM) is well known to possess a bottleneck arising from decreasing workload on higher levels of the FMM tree [Greengard and Gropp, Comp. Math. Appl., 20(7), 1990]. We show that this potential bottleneck can be…
Searches for signals at low signal-to-noise ratios frequently involve the Fast Fourier Transform (FFT). For high-throughput searches, we here consider FFT on the homogeneous mesh of Processing Elements (PEs) of a wafer-scale engine (WSE).…
In this paper, a work-optimal parallelization of Kostelec and Rockmore's well-known fast Fourier transform and its inverse on the three-dimensional rotation group SO(3) is designed, implemented, and tested. To this end, the sequential…
Non-uniform fast Fourier Transform (NUFFT) and inverse NUFFT (INUFFT) algorithms, based on the Fast Multipole Method (FMM) are developed and tested. Our algorithms are based on a novel factorization of the FFT kernel, and are implemented…
The attention module, which is a crucial component in Transformer, cannot scale efficiently to long sequences due to its quadratic complexity. Many works focus on approximating the dot-then-exponentiate softmax function in the original…
The superior ability of nanostructures to manipulate light has propelled extensive applications in nano-electromagnetic components and devices. Computational electromagnetics plays a critical role in characterizing and optimizing the…
In this paper, a fast multipole method (FMM) is proposed for 3-D Laplace equation in layered media. The potential due to charges embedded in layered media is decomposed into a free space component and four types of reaction field…
Parallel parameterized complexity theory studies how fixed-parameter tractable (fpt) problems can be solved in parallel. Previous theoretical work focused on parallel algorithms that are very fast in principle, but did not take into account…
In this paper, we use multithreaded fast Fourier transforms provided in three highly optimized packages, FFTW-2.1.5, FFTW-3.3.7, and Intel MKL FFT, to present a novel model-based parallel computing technique as a very effective and portable…