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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…

Chemical Physics · Physics 2026-03-27 Rui Li , Xing Zhang , Qiming Sun , Yuanheng Wang , Junjie Yang , Garnet Kin-Lic Chan

We present a method for general relativistic smoothed particle hydrodynamics (GRSPH), based on an entropy-conservative form of the general relativistic hydrodynamic equations for a perfect fluid. We aim to replace approximate treatments of…

Instrumentation and Methods for Astrophysics · Physics 2019-01-25 David Liptai , Daniel J. Price

Finding the exact close neighbors of each fluid element in mesh-free computational hydrodynamical methods, such as the Smoothed Particle Hydrodynamics (SPH), often becomes a main bottleneck for scaling their performance beyond a few million…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-05-19 Aurélien Cavelan , Rubén M. Cabezón , Jonas H. M. Korndorfer , Florina M. Ciorba

The recent trend of using Graphics Processing Units (GPU's) for high performance computations is driven by the high ratio of price performance for these units, complemented by their cost effectiveness. At first glance, computational fluid…

Computational Engineering, Finance, and Science · Computer Science 2018-02-13 Kiril S. Shterev

The Convex Hull algorithm is one of the most important algorithms in computational geometry, with many applications such as in computer graphics, robotics, and data mining. Despite the advances in the new algorithms in this area, it is…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-03-21 Roberto Carrasco , Héctor Ferrada , Cristóbal A. Navarro , Nancy Hitschfeld

Implementing AI algorithms on event-based embedded devices enables real-time processing of data, minimizes latency, and enhances power efficiency in edge computing. This research explores the deployment of a spiking recurrent neural network…

Machine Learning · Computer Science 2024-09-11 Marzieh Hassanshahi Varposhti , Mahyar Shahsavari , Marcel van Gerven

In this paper, we describe the algorithms we implemented in FDPS to make efficient use of accelerator hardware such as GPGPUs. We have developed FDPS to make it possible for many researchers to develop their own high-performance parallel…

Instrumentation and Methods for Astrophysics · Physics 2020-02-12 Masaki Iwasawa , Daisuke Namekata , Keigo Nitadori , Kentaro Nomura , Long Wang , Miyuki Tsubouchi , Junichiro Makino

The smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields. SPH simulations with detailed physics…

Most investigations into near-memory hardware accelerators for deep neural networks have primarily focused on inference, while the potential of accelerating training has received relatively little attention so far. Based on an in-depth…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-10-18 Fabian Schuiki , Michael Schaffner , Frank K. Gürkaynak , Luca Benini

Branch-and-Bound (B&B) algorithms are time intensive tree-based exploration methods for solving to optimality combinatorial optimization problems. In this paper, we investigate the use of GPU computing as a major complementary way to speed…

Distributed, Parallel, and Cluster Computing · Computer Science 2012-08-21 Melab Nouredine , Imen Chakroun , Mezmaz Mohand , Daniel Tuyttens

Machine learning algorithms are becoming increasingly prevalent and performant in the reconstruction of events in accelerator-based neutrino experiments. These sophisticated algorithms can be computationally expensive. At the same time, the…

A new parallel algorithm utilizing partitioned global address space (PGAS) programming model to achieve high scalability is reported for particle tracking in direct numerical simulations of turbulent flow. The work is motivated by the…

Computational Physics · Physics 2020-05-28 Dhawal Buaria , P. K. Yeung

This paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and intermediate scale magnetic field…

We analyse the performance of twelve different implementations of Smoothed Particle Hydrodynamics (SPH) using seven tests designed to isolate key hydrodynamic elements of cosmological simulations which are known to cause the SPH algorithm…

Astrophysics · Physics 2009-10-30 R. J. Thacker , E. R. Tittley , F. R. Pearce , H. M. P. Couchman , P. A. Thomas

Molecular dynamics (MD) simulation is one of the past decade's most important tools for enabling biology scientists and researchers to explore human health and diseases. However, due to the computation complexity of the MD algorithm, it…

Computational Physics · Physics 2016-11-15 Jason Cong , Zhenman Fang , Hassan Kianinejad , Peng Wei

Deep Neural Networks (DNNs) have revolutionized numerous applications, but the demand for ever more performance remains unabated. Scaling DNN computations to larger clusters is generally done by distributing tasks in batch mode using…

Machine Learning · Computer Science 2020-06-23 Tong Geng , Tianqi Wang , Ang Li , Xi Jin , Martin Herbordt

We employ the Partially Saturated Cells Method (PSM) to model the interaction between the fluid flow and solid moving objects as an extension to the conventional lattice Boltzmann method. We introduce an efficient and accurate method for…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-02-28 P. Suffa , S. Kemmler , H. Koestler , U. Ruede

Fracture is a very challenging and complicated problem with various applications in engineering and physics. Although it has been extensively studied within the context of mesh-based numerical techniques, such as the finite element method…

Numerical Analysis · Mathematics 2022-06-28 Mohammad Naqib Rahimi , Georgios Moutsanidis

We introduce a fusion of GPU accelerated primal heuristics for Mixed Integer Programming. Leveraging GPU acceleration enables exploration of larger search regions and faster iterations. A GPU-accelerated PDLP serves as an approximate LP…

Optimization and Control · Mathematics 2025-10-31 Akif Çördük , Piotr Sielski , Alice Boucher , Kumar Aatish

HII regions powered by ionizing radiation from massive stars drive the dynamical evolution of the interstellar medium. Fast radiative transfer methods for incorporating photoionization effects are thus essential in astrophysical…

Instrumentation and Methods for Astrophysics · Physics 2025-02-25 Cheryl S. C. Lau , Maya A. Petkova , Ian A. Bonnell
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