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The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…

Chemical Physics · Physics 2016-03-10 Adrian H. Mühlbach , Alain C. Vaucher , Markus Reiher

Last several years, GPUs are used to accelerate computations in many computer science domains. We focused on GPU accelerated Support Vector Machines (SVM) training with non-linear kernel functions. We had searched for all available GPU…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-07-21 Jan Vanek , Josef Michalek , Josef Psutka

The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…

Mathematical Software · Computer Science 2019-04-11 Ashwin Vishnu Mohanan , Cyrille Bonamy , Pierre Augier

The increasing complexity and scale of cosmological N-body simulations, driven by astronomical surveys like Euclid, call for a paradigm shift towards more sustainable and energy-efficient high-performance computing (HPC). The rising energy…

Evolutionary computing (EC) has proven to be effective in solving complex optimization and robotics problems. Unfortunately, typical Evolutionary Algorithms (EAs) are constrained by the computational capacity available to researchers. More…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-02-19 Rustam Eynaliyev , Houcen Liu

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…

Instrumentation and Methods for Astrophysics · Physics 2015-07-20 Stefan Westerlund , Christopher Harris

Optimizing the performance of computational fluid dynamics (CFD) applications accelerated by graphics processing units (GPUs) is crucial for efficient simulations. In this study, we employed a machine learning-based autotuning technique to…

Performance · Computer Science 2024-02-21 Weicheng Xue , Christohper John Roy

Graph coloring has been broadly used to discover concurrency in parallel computing. To speedup graph coloring for large-scale datasets, parallel algorithms have been proposed to leverage modern GPUs. Existing GPU implementations either have…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-01-22 Xuhao Chen , Pingfan Li , Jianbin Fang , Tao Tang , Zhiying Wang , Canqun Yang

We consider differential Lyapunov and Riccati equations, and generalized versions thereof. Such equations arise in many different areas and are especially important within the field of optimal control. In order to approximate their…

Numerical Analysis · Mathematics 2018-10-23 Hermann Mena , Lena-Maria Pfurtscheller , Tony Stillfjord

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…

Numerical Analysis · Computer Science 2016-07-12 K. Parand , Saeed Zafarvahedian , Sayyed A. Hossayni

We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation of the electrostatics, and a pseudo-bond treatment of the…

Chemical Physics · Physics 2024-11-26 Chenghan Li , Garnet Kin-Lic Chan

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…

Computational Engineering, Finance, and Science · Computer Science 2013-10-01 Daniela Besozzi , Giulio Caravagna , Paolo Cazzaniga , Marco Nobile , Dario Pescini , Alessandro Re

There has been significant progress in developing neural network architectures that both achieve high predictive performance and that also achieve high application-level inference throughput (e.g., frames per second). Another metric of…

Machine Learning · Computer Science 2022-12-16 Jack Kosaian , Amar Phanishayee

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…

Computational Physics · Physics 2013-03-06 R. D. Schram

Simulations of physical phenomena are essential to the expedient design of precision components in aerospace and other high-tech industries. These phenomena are often described by mathematical models involving partial differential equations…

Computational Physics · Physics 2017-01-05 Daniel Magee , Kyle E Niemeyer

Over the past years, great progress has been made in improving the computing power of general-purpose graphics processing units (GPGPUs), which facilitates the prosperity of deep neural networks (DNNs) in multiple fields like computer…

Performance · Computer Science 2019-05-28 Zhenheng Tang , Yuxin Wang , Qiang Wang , Xiaowen Chu

Energy efficiency has become one of the top design criteria for current computing systems. The dynamic voltage and frequency scaling (DVFS) has been widely adopted by laptop computers, servers, and mobile devices to conserve energy, while…

Distributed, Parallel, and Cluster Computing · Computer Science 2016-10-07 Xinxin Mei , Qiang Wang , Xiaowen Chu

While beam search improves speech recognition quality over greedy decoding, standard implementations are slow, often sequential, and CPU-bound. To fully leverage modern hardware capabilities, we present a novel open-source FlexCTC toolkit…

Audio and Speech Processing · Electrical Eng. & Systems 2025-08-14 Lilit Grigoryan , Vladimir Bataev , Nikolay Karpov , Andrei Andrusenko , Vitaly Lavrukhin , Boris Ginsburg

Fast Fourier Transform (FFT) is an essential tool in scientific and engineering computation. The increasing demand for mixed-precision FFT has made it possible to utilize half-precision floating-point (FP16) arithmetic for faster speed and…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-04-26 Binrui Li , Shenggan Cheng , James Lin

3D intelligence leverages rich 3D features and stands as a promising frontier in AI, with 3D rendering fundamental to many downstream applications. 3D Gaussian Splatting (3DGS), an emerging high-quality 3D rendering method, requires…

Graphics · Computer Science 2025-04-14 Sixu Li , Ben Keller , Yingyan Celine Lin , Brucek Khailany
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