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We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available…

Memcomputing is a novel computing paradigm beyond the von-Neumann one. Its digital version is designed for the efficient solution of combinatorial optimization problems, which emerge in various fields of science and technology. Previously,…

Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…

Modern microprocessors extend their instruction set architecture (ISA) with Single Instruction, Multiple Data (SIMD) operations to improve performance. The Intel Advanced Vector Extensions (AVX) enhance the x86 ISA and are widely supported…

This paper proposes a novel set of trigonometric implementations which are 5x faster than the inbuilt C++ functions. The proposed implementation is also highly memory efficient requiring no precomputations of any kind. Benchmark comparisons…

We present MGPU, a C++ programming library targeted at single-node multi-GPU systems. Such systems combine disproportionate floating point performance with high data locality and are thus well suited to implement real-time algorithms. We…

The market split problem (MSP), introduced by Cornuejols and Dawande (1998), is a challenging binary optimization problem that performs poorly on state-of-the-art linear programming-based branch-and-cut solvers. We present a novel algorithm…

This paper introduces the Sheffield Magnetohydrodynamics Algorithm Using GPUs (SMAUG+), an advanced numerical code for solving magnetohydrodynamic (MHD) problems, using multi-GPU systems. Multi-GPU systems facilitate the development of…

Recent hardware acceleration advances have enabled powerful specialized accelerators for finite element computations, spiking neural network inference, and sparse tensor operations. However, existing approaches face fundamental limitations:…

Modern processors have instructions to process 16 bytes or more at once. These instructions are called SIMD, for single instruction, multiple data. Recent advances have leveraged SIMD instructions to accelerate parsing of common Internet…

This paper presents a computationally efficient implementation of a Hamming code decoder on a graphics processing unit (GPU) to support real-time software-defined radio (SDR), which is a software alternative for realizing wireless…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

We report an efficient algorithm for calculating momentum-space integrals in solid state systems on modern graphics processing units (GPUs). Our algorithm is based on the tetrahedron method, which we demonstrate to be ideally suited for…

We develop an algorithm to solve tridiagonal systems of linear equations, which appear in implicit finite-difference schemes of partial differential equations (PDEs), being the time-dependent Schr\"{o}dinger equation (TDSE) an ideal…

We discuss the development, verification, and performance of a GPU accelerated discontinuous Galerkin method for the solutions of two dimensional nonlinear shallow water equations. The shallow water equations are hyperbolic partial…

We extend recent 256 SSE vector work to 512 AVX giving a four fold speedup. We use MAGPIE (Machine Automated General Performance Improvement via Evolution of software) to speedup a C++ linear genetic programming interpreter. Local search is…

Current AI training infrastructure is dominated by single instruction multiple data (SIMD) and systolic array architectures, such as Graphics Processing Units (GPUs) and Tensor Processing Units (TPUs), that excel at accelerating parallel…

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally…

Processing-in-memory (PIM) has shown extraordinary potential in accelerating neural networks. To evaluate the performance of PIM accelerators, we present an ISA-based simulation framework including a dedicated ISA targeting neural networks…

Processing-using-DRAM (PUD) is a processing-in-memory (PIM) approach that uses a DRAM array's massive internal parallelism to execute very-wide data-parallel operations, in a single-instruction multiple-data (SIMD) fashion. However, DRAM…