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The geometric multigrid method (GMG) is one of the most efficient solving techniques for discrete algebraic systems arising from elliptic partial differential equations. GMG utilizes a hierarchy of grids or discretizations and reduces the…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
Kernel methods provide an elegant and principled approach to nonparametric learning, but so far could hardly be used in large scale problems, since na\"ive implementations scale poorly with data size. Recent advances have shown the benefits…
We present a fast, differentiable, GPU-accelerated optimization method for ray path tracing in environments containing planar reflectors and straight diffraction edges. Based on Fermat's principle, our approach reformulates the path-finding…
Linear solvers are major computational bottlenecks in a wide range of decision support and optimization computations. The challenges become even more pronounced on heterogeneous hardware, where traditional sparse numerical linear algebra…
The IEEE 754-2008 standard recommends the correct rounding of some elementary functions. This requires to solve the Table Maker's Dilemma which implies a huge amount of CPU computation time. We consider in this paper accelerating such…
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…
An efficient error reconciliation scheme is important for post-processing of quantum key distribution (QKD). Recently, a multi-matrix low-density parity-check codes based reconciliation algorithm which can provide remarkable perspectives…
Convex quadratic programming (QP) is an essential class of optimization problems with broad applications across various fields. Traditional QP solvers, typically based on simplex or barrier methods, face significant scalability challenges.…
In this paper, we provide an affirmative answer to the long-standing question: Are GPUs useful in solving linear programming? We present cuPDLP.jl, a GPU implementation of restarted primal-dual hybrid gradient (PDHG) for solving linear…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
In this paper, we present a GPU-accelerated direct-sum boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov…
[Abridged] We present the results of a highly parallel Kepler equation solver using the Graphics Processing Unit (GPU) on a commercial nVidia GeForce 280GTX and the "Compute Unified Device Architecture" programming environment. We apply…
We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…
The continually increasing volume of DNA sequence data has resulted in a growing demand for fast implementations of core algorithms. Computation of pairwise alignments between candidate haplotypes and sequencing reads using Pair-HMMs is a…
The continued growth in the processing power of FPGAs coupled with high bandwidth memories (HBM), makes systems like the Xilinx U280 credible platforms for linear solvers which often dominate the run time of scientific and engineering…
This paper explores strategies to transform an existing CPU-based high-performance computational fluid dynamics solver, HyPar, for compressible flow simulations on emerging exascale heterogeneous (CPU+GPU) computing platforms. The…
Large sparse symmetric linear systems appear in several branches of science and engineering thanks to the widespread use of the finite element method (FEM). The fastest sparse linear solvers available implement hybrid iterative methods.…
A tridiagonal matrix algorithm (TDMA), Pipelined-TDMA, is developed for multi-GPU systems to resolve the scalability bottlenecks caused by the sequential structure of conventional divide-and-conquer TDMA. The proposed method pipelines…
Large language models (LLMs) are computationally intensive. The computation workload and the memory footprint grow quadratically with the dimension (layer width). Most of LLMs' parameters come from the linear layers of the transformer…