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The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…
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…
Computed Tomography (CT) is a key 3D imaging technology that fundamentally relies on the compute-intense back-projection operation to generate 3D volumes. GPUs are typically used for back-projection in production CT devices. However, with…
COVID-19 has shown the importance of having a fast response against pandemics. Finding a novel drug is a very long and complex procedure, and it is possible to accelerate the preliminary phases by using computer simulations. In particular,…
Computed Tomography (CT) is a widely used technology that requires compute-intense algorithms for image reconstruction. We propose a novel back-projection algorithm that reduces the projection computation cost to 1/6 of the standard…
The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions. Poisson-Boltzmann electrostatic…
Graphics Processing Units (GPUs) are high performance co-processors originally intended to improve the use and quality of computer graphics applications. Once, researchers and practitioners noticed the potential of using GPU for general…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
We propose an algorithm, deployable on a highly-parallelized graph computing architecture, to perform rapid reconstruction of charged-particle trajectories in the high energy collisions at the Large Hadron Collider and future colliders. We…
In recent years, utilization of heterogeneous hardware other than small core CPU such as GPU, FPGA or many core CPU is increasing. However, when using heterogeneous hardware, barriers of technical skills such as OpenMP, CUDA and OpenCL are…
We develop and study FPGA implementations of algorithms for charged particle tracking based on graph neural networks. The two complementary FPGA designs are based on OpenCL, a framework for writing programs that execute across heterogeneous…
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…
RunMC is an object-oriented framework aimed to generate and to analyse high-energy collisions of elementary particles using Monte Carlo simulations. This package, being based on C++ adopted by CERN as the main programming language for the…
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for…
Open Computing Language (OpenCL) is a parallel processing language that is ideally suited for running parallel algorithms on Graphical Processing Units (GPUs). In the present work we report on the development of a generic parallel…
This paper assesses and reports the experience of ten teams working to port,validate, and benchmark several High Performance Computing applications on a novel GPU-accelerated Arm testbed system. The testbed consists of eight NVIDIA Arm HPC…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
A leading approach to implementing small-scale quantum computers has been to use laser beams, focused to micron spot sizes, to address and entangle trapped ions in a linear crystal. Here we propose a method to implement…