The numerical evaluation of Slater integrals on graphics processing units
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26968
Abstract: This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that uses OpenACC to numerically compute Slater‐type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed under the RI approximation using the Coulomb… read more here.
Keywords: numerical evaluation; integrals graphics; slater; evaluation slater ... See more keywords
A New Method Based on Graphics Processing Units for Fast Near-Infrared Optical Tomography.
Sign Up to like & getrecommendations! Published in 2017 at "Advances in experimental medicine and biology"
DOI: 10.1007/978-3-319-55231-6_26
Abstract: The accuracy of images obtained by Diffuse Optical Tomography (DOT) could be substantially increased by the newly developed time resolved (TR) cameras. These devices result in unprecedented data volumes, which present a challenge to conventional… read more here.
Keywords: optical tomography; graphics processing; processing units; new method ... See more keywords
Memory Coalescing Implementation of Metropolis Resampling on Graphics Processing Unit
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Signal Processing Systems"
DOI: 10.1007/s11265-017-1254-6
Abstract: Owing to many cores in its architecture, graphics processing unit (GPU) offers promise for parallel execution of the particle filter. A stage of the particle filter that is particularly challenging to parallelize is resampling. There… read more here.
Keywords: metropolis resampling; graphics processing; processing unit; memory ... See more keywords
Direct numerical simulations of supersonic compression-expansion slope with a multi-GPU parallel algorithm
Sign Up to like & getrecommendations! Published in 2021 at "Acta Astronautica"
DOI: 10.1016/j.actaastro.2020.10.047
Abstract: Abstract In order to efficiently perform the direct numerical simulation for shock wave boundary layer interference, a large grid computing scale is needed, and a single graphics processing unit cannot meet the urgent needs of… read more here.
Keywords: graphics processing; algorithm; multi; shock wave ... See more keywords
Large-scale ensemble simulations of biomathematical brain arteriovenous malformation models using graphics processing unit computation
Sign Up to like & getrecommendations! Published in 2019 at "Computers in biology and medicine"
DOI: 10.1016/j.compbiomed.2019.103416
Abstract: BACKGROUND Theoretical modeling allows investigations of cerebral arteriovenous malformation (AVM) hemodynamics, but current models are too simple and not clinically representative. We developed a more realistic AVM model based on graphics processing unit (GPU) computing,… read more here.
Keywords: model; processing unit; graphics processing; arteriovenous malformation ... See more keywords
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01505
Abstract: We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK… read more here.
Keywords: mechanics molecular; molecular mechanics; quantum mechanics; graphics processing ... See more keywords
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00768
Abstract: We present a high-performance, GPU (graphics processing unit)-accelerated algorithm for building the Fock matrix. The algorithm is designed for efficient calculations on large molecular systems and uses a novel dynamic load balancing scheme that maximizes… read more here.
Keywords: graphics processing; performance; processing unit; high performance ... See more keywords
Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing Units.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00983
Abstract: Single precision (SP) arithmetic can be greatly accelerated as compared to double precision (DP) arithmetic on graphics processing units (GPUs). However, the use of SP in the whole process of electronic structure calculations is inappropriate… read more here.
Keywords: structure; electronic structure; graphics processing; approach ... See more keywords
Distribution System Optimization on Graphics Processing Unit
Sign Up to like & getrecommendations! Published in 2017 at "IEEE Transactions on Smart Grid"
DOI: 10.1109/tsg.2015.2502066
Abstract: Power distribution networks operate in a radial topology, but also include extra tie switches to allow for their reconfiguration in case of scheduled maintenance or unexpected failure. With the implementation of the smart grid and… read more here.
Keywords: graphics processing; topology; optimization; reconfiguration ... See more keywords
Fluid-film lubrication computing with many-core processors and graphics processing units
Sign Up to like & getrecommendations! Published in 2018 at "Advances in Mechanical Engineering"
DOI: 10.1177/1687814018804719
Abstract: The advancement of modern processors with many-core and large-cache may have little computational advantages if only serial computing is employed. In this study, several parallel computing approaches, using devices with multiple or many processor cores,… read more here.
Keywords: graphics processing; fluid film; processing units; film lubrication ... See more keywords
eccCL: parallelized GPU implementation of Ensemble Classifier Chains
Sign Up to like & getrecommendations! Published in 2017 at "BMC Bioinformatics"
DOI: 10.1186/s12859-017-1783-9
Abstract: BackgroundMulti-label classification has recently gained great attention in diverse fields of research, e.g., in biomedical application such as protein function prediction or drug resistance testing in HIV. In this context, the concept of Classifier Chains… read more here.
Keywords: ensemble classifier; graphics processing; classifier; ecccl parallelized ... See more keywords