Related papers: GPU acceleration of hybrid functional calculations…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous…
This paper describes some applications of GPU acceleration in ab initio nuclear structure calculations. Specifically, we discuss GPU acceleration of the software package MFDn, a parallel nuclear structure eigensolver. We modify the matrix…
We describe an interface and an implementation for performing Kronecker product actions on NVIDIA GPUs for multiple small 2-D matrices and 3-D arrays processed in parallel as a batch. This method is suited to cases where the Kronecker…
Solving discretized versions of the Dirac equation represents a large share of execution time in lattice Quantum Chromodynamics (QCD) simulations. Many high-performance computing (HPC) clusters use graphics processing units (GPUs) to offer…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
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…
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…
The present work describes the development of heterogeneous GPGPU implicit CFD coupled solvers, encompassing both density- and pressure- based approaches. In this setup, the assembled linear matrix is offloaded onto multiple GPUs using…
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave function by solving the Kohn-Sham equations…
Block-tridiagonal systems are prevalent in state estimation and optimal control, and solving these systems is often the computational bottleneck. Improving the underlying solvers therefore has a direct impact on the real-time performance of…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
This paper presents efforts to improve the hierarchical parallelism of a two scale simulation code. Two methods to improve the GPU parallel performance were developed and compared. The first used the NVIDIA Multi-Process Service and the…
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…
We present a general method for accelerating by more than an order of magnitude the convolution of pixelated functions on the sphere with a radially-symmetric kernel. Our method splits the kernel into a compact real-space component and a…
This paper presents a GPU-accelerated computational framework for reconstructing high resolution (HR) LF images under a mixed Gaussian-Impulse noise condition. The main focus is on developing a high-performance approach considering…
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…
In this paper, we demonstrate how GPU-accelerated BEM routines can be used in a simple black-box fashion to accelerate fast boundary element formulations based on Hierarchical Matrices (H-Matrices) with ACA (Adaptive Cross Approximation).…