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Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and nonlinear solvers. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years,…
We present a Python/CuPy FX software correlator for small radio interferometer arrays and evaluate it on QUEST (Qilu University Explorer Survey Telescope). The system combines multi-threaded data ingest, pinned-memory host-device transfers,…
This article is the result of a collaboration between Fujitsu and Advestis. This collaboration aims at refactoring and running an algorithm based on systematic exploration producing investment recommendations on a high-performance computer…
VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
ARCHYTAS aims to design and evaluate non-conventional hardware accelerators, in particular, optoelectronic, volatile and non-volatile processing-in-memory, and neuromorphic, to tackle the power, efficiency, and scalability bottlenecks of AI…
The fast marching method is well-known for its worst-case optimal computational complexity in solving the Eikonal equation, and has been employed in numerous scientific and engineering fields. However, it has barely benefited from…
We describe GPU implementations of the matrix recommender algorithms CCD++ and ALS. We compare the processing time and predictive ability of the GPU implementations with existing multi-core versions of the same algorithms. Results on the…
Graph drawing with spring embedders employs a V x V computation phase over the graph's vertex set to compute repulsive forces. Here, the efficacy of forces diminishes with distance: a vertex can effectively only influence other vertices in…
Cornami Mx2 accelerates of Fully Homomorphic Encryption (FHE) applications, enabled by breakthrough work [1], which are otherwise compute limited. Our processor architecture is based on the systolic array of cores with in-memory compute…
Rendering and inverse-rendering algorithms that drive conventional computer graphics have recently been superseded by neural representations (NR). NRs have recently been used to learn the geometric and the material properties of the scenes…
The Particle-In-Cell (PIC) method is a computational technique widely used in plasma physics to model plasmas at the kinetic level. In this work, we present our effort to prepare the semi-implicit energy-conserving PIC code ECsim for…
Searching for sources of electromagnetic emission in spectral-line radio astronomy interferometric data is a computationally intensive process. Parallel programming techniques and High Performance Computing hardware may be used to improve…
As we approach the Exascale era, it is important to verify that the existing frameworks and tools will still work at that scale. Moreover, public Cloud computing has been emerging as a viable solution for both prototyping and urgent…
Quantum Monte Carlo (QMC) techniques are widely used in a variety of scientific problems and much work has been dedicated to developing optimized algorithms that can accelerate QMC on standard processors (CPU). With the advent of various…
We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
Current climate change has posed a grand challenge in the field of numerical modeling due to its complex, multiscale dynamics. In hydrological modeling, the increasing demand for high-resolution, real-time simulations has led to the…
The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…
The practical deployment of Neural Radiance Fields (NeRF) in rendering applications faces several challenges, with the most critical one being low rendering speed on even high-end graphic processing units (GPUs). In this paper, we present…