Related papers: GPU acceleration of local and semilocal density fu…

The recent trend of using Graphics Processing Units (GPU's) for high performance computations is driven by the high ratio of price performance for these units, complemented by their cost effectiveness. At first glance, computational fluid…

Particle tracking simulations with space charge effects are very important for high-intensity proton rings. Since they include not only Hamilton mechanics of a single particle but constructing charge densities and solving Poisson equations…

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems…

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses…

This paper presents a limited-area atmospheric simulation of a tropical cyclone accelerated using GPUs. The OpenACC directive-based programming model is used to port the atmospheric model to the GPU. The GPU implementation of the main…

This paper highlights first steps towards enabling graphics processing unit (GPU) acceleration of the task-parallel smoothed particle hydrodynamics (SPH) solver SWIFT. Novel combinations of algorithms are presented, enabling SWIFT to…

Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…

The main objective of this work consists in analyzing sub-structuring method for the parallel solution of sparse linear systems with matrices arising from the discretization of partial differential equations such as finite element, finite…

I introduce a new code for fast calculation of the Lomb-Scargle periodogram, that leverages the computing power of graphics processing units (GPUs). After establishing a background to the newly emergent field of GPU computing, I discuss the…

Score-debiased kernel density estimation (SD-KDE) achieves improved asymptotic convergence rates over classical KDE, but its use of an empirical score has made it significantly slower in practice. We show that by re-ordering the SD-KDE…

The availability of low cost sensors has led to an unprecedented growth in the volume of spatial data. However, the time required to evaluate even simple spatial queries over large data sets greatly hampers our ability to interactively…

In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…

Deep Neural Networks (DNNs) have revolutionized various fields, but their deployment on GPUs often leads to significant energy consumption. Unlike existing methods for reducing GPU energy consumption, which are either hardware-inflexible or…

We develop a matrix-free Full Approximation Storage (FAS) multigrid solver based on staggered finite differences and implemented on GPU in MATLAB. To enhance performance, intermediate variables are reused, and an X-shape Multi-Color…

Branch-and-Bound (B&B) algorithms are time intensive tree-based exploration methods for solving to optimality combinatorial optimization problems. In this paper, we investigate the use of GPU computing as a major complementary way to speed…

Graph analytics techniques based on spectral methods process extremely large sparse matrices with millions or even billions of non-zero values. Behind these algorithms lies the Top-K sparse eigenproblem, the computation of the largest…

Numerical integration of stochastic differential equations is commonly used in many branches of science. In this paper we present how to accelerate this kind of numerical calculations with popular NVIDIA Graphics Processing Units using the…

We present the GPU calculation with the common unified device architecture (CUDA) for the Wolff single-cluster algorithm of the Ising model. Proposing an algorithm for a quasi-block synchronization, we realize the Wolff single-cluster Monte…

The complex regulatory dynamics of a biological network can be succinctly captured using discrete logic models. Given even sparse time-course data from the system of interest, previous work has shown that global optimization schemes are…

Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or integral screening. The dominant matrix multiplications in…