Related papers: GPU-Portable Real-Space Density Functional Theory …
Electron spin qubits in quantum dot devices are promising for scalable quantum computing. However, architectural support is currently hindered by the lack of realistic and performant simulation methods for real devices. Physics-based tools…
Graphics Processing Units (GPUs) are becoming popular accelerators in modern High-Performance Computing (HPC) clusters. Installing GPUs on each node of the cluster is not efficient resulting in high costs and power consumption as well as…
This paper investigates the application of a robust CPU-based power modelling methodology that performs an automatic search of explanatory events derived from performance counters to embedded GPUs. A 64-bit Tegra TX1 SoC is configured with…
Modern diffusion models, particularly those utilizing a Transformer-based UNet for denoising, rely heavily on self-attention operations to manage complex spatial relationships, thus achieving impressive generation performance. However, this…
In recent years graphical processing units (GPUs) have become a powerful tool in scientific computing. Their potential to speed up highly parallel applications brings the power of high performance computing to a wider range of users.…
The Discrete Fourier Transform (DFT) is essential for various applications ranging from signal processing to convolution and polynomial multiplication. The groundbreaking Fast Fourier Transform (FFT) algorithm reduces DFT time complexity…
We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism…
Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…
Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…
We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses…
The rapidly growing popularity and scale of data-parallel workloads demand a corresponding increase in raw computational power of GPUs (Graphics Processing Units). As single-GPU systems struggle to satisfy the performance demands, multi-GPU…
In this work we present the porting to Graphics Processing Units (GPUs, using OpenMP target directives) and optimization of a key module within the cosmological {\pinocchio} code, a Lagrangian Perturbation Theory (LPT)-based framework…
Graphics Processing Units (GPUs) are being used in many areas of physics, since the performance versus cost is very attractive. The GPUs can be addressed by CUDA which is a NVIDIA's parallel computing architecture. It enables dramatic…
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…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
We present the results of gravitational direct $N$-body simulations using the commercial graphics processing units (GPU) NVIDIA Quadro FX1400 and GeForce 8800GTX, and compare the results with GRAPE-6Af special purpose hardware. The force…
We present our experience of porting the code used in the wave-packet convergent-close-coupling (WP-CCC) approach to run on NVIDIA V100 and AMD MI250X GPUs. The WP-CCC approach is a method used in the field of ion-atom collision physics to…