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Particle-In-Cell (PIC) codes are broadly applied to the kinetic simulation of plasmas, from laser-matter interaction to astrophysics. Their heavy simulation cost can be mitigated by using the Single Instruction Multiple Data (SIMD)…

We describe an OctTree algorithm for the MPI-parallel, adaptive mesh-refinement code {\sc FLASH}, which can be used to calculate the gas self-gravity, and also the angle-averaged local optical depth, for treating ambient diffuse radiation.…

We provide a new approach for compiling quantum simulation circuits that appear in Trotter, qDRIFT and multi-product formulas to Clifford and non-Clifford operations that can reduce the number of non-Clifford operations by a factor of up to…

Geometric numerical integration has recently been exploited to design symplectic accelerated optimization algorithms by simulating the Lagrangian and Hamiltonian systems from the variational framework introduced in Wibisono et al. In this…

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…

Asynchronous algorithms have attracted much attention recently due to the crucial demands on solving large-scale optimization problems. However, the accelerated versions of asynchronous algorithms are rarely studied. In this paper, we…

Stochastic gradient-boosted decision trees are widely employed for multivariate classification and regression tasks. This paper presents a speed-optimized and cache-friendly implementation for multivariate classification called FastBDT.…

We propose and analyze an Accelerated Rearrangement Method (ARM) for solving a class of nonconvex optimization problems involving two-phase composites. These problems include maximizing the (work) energy of a membrane governed by the…

We present a new accelerated gradient-based method for solving smooth unconstrained optimization problems. The goal is to embed a heavy-ball type of momentum into the Fast Gradient Method (FGM). For this purpose, we devise a generalization…

This paper presents an accelerated quadrature scheme for the evaluation of layer potentials in three dimensions. Our scheme combines a generic, high order quadrature method for singular kernels called Quadrature by Expansion (QBX) with a…

We consider the numerical solution of the discrete multi-marginal optimal transport (MOT) by means of the Sinkhorn algorithm. In general, the Sinkhorn algorithm suffers from the curse of dimensionality with respect to the number of…

While FPGAs have been used extensively as hardware accelerators in industrial computation, no theoretical model of computation has been devised for the study of FPGA-based accelerators. In this paper, we present a theoretical model of…

In this paper we provide an algorithm for solving constrained composite primal-dual monotone inclusions, i.e., monotone inclusions in which a priori information on primal-dual solutions is represented via closed convex sets. The proposed…

We have developed a new parallel tree method which will be called the forest method hereafter. This new method uses the sectional Voronoi tessellation (SVT) for the domain decomposition. The SVT decomposes a whole space into polyhedra and…

We give faster algorithms and improved sample complexities for estimating the top eigenvector of a matrix $\Sigma$ -- i.e. computing a unit vector $x$ such that $x^T \Sigma x \ge (1-\epsilon)\lambda_1(\Sigma)$: Offline Eigenvector…

We introduce a new open-source software library Jet, which uses task-based parallelism to obtain speed-ups in classical tensor-network simulations of quantum circuits. These speed-ups result from i) the increased parallelism introduced by…

Extensions to the C++ implementation of the QCD Data Parallel Interface are provided enabling acceleration of expression evaluation on NVIDIA GPUs. Single expressions are off-loaded to the device memory and execution domain leveraging the…

Shapley values are a standard tool for explaining predictions of tree ensembles, with Path-Dependent SHAP being the most widely used variant. Despite substantial progress, existing methods still exhibit trade-offs between depth-dependent…

We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…

Graph Neural Networks (GNNs) have recently gained attention due to their performance on non-Euclidean data. The use of custom hardware architectures proves particularly beneficial for GNNs due to their irregular memory access patterns,…