Related papers: GPU-accelerated large-scale quantum molecular dyna…
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…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
We created an efficient algorithm suitable for graphics processing units (GPUs) to perform Monte Carlo simulations of a subset of reaction-diffusion models. The algorithm uses techniques that are specific to GPU programming, and combines…
We have recently carried out a computational campaign to investigate a model of coronal heating in three-dimensions using reduced magnetohydrodynamics (RMHD). Our code is built on a conventional scheme using the pseudo-spectral method, and…
Immersed boundary methods (IBMs) facilitate the simulation of flows around stationary, moving, and deforming bodies on Cartesian grids. However, extending these simulations to the large grid sizes required for realistic flow problems…
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…
We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared…
A modern graphics processing unit (GPU) is able to perform massively parallel scientific computations at low cost. We extend our implementation of the checkerboard algorithm for the two dimensional Ising model [T. Preis et al., J. Comp.…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
The study of biological systems witnessed a pervasive cross-fertilization between experimental investigation and computational methods. This gave rise to the development of new methodologies, able to tackle the complexity of biological…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
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…
As users and developers, we are witnessing the opening of a new computing scenario: the introduction of hybrid processors into a single die, such as an accelerated processing unit (APU) processor, and the plug-and-play of additional…
We show how to accelerate relativistic hydrodynamics simulations using graphic cards (graphic processing units, GPUs). These improvements are of highest relevance e.g. to the field of high-energetic nucleus-nucleus collisions at RHIC and…
We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of…
In this paper, we accelerate a gravitational physics numerical modelling application using hardware accelerators -- Cell processor and Tesla CUDA GPU. We describe these new technologies and our approach in detail, and then present our final…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic…
Heavy quark thermalization in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction, where their energy loss and momentum broadening at low momentum can be well described by a…
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…