Two-electron integral evaluation on the graphics processor unit - ANU
Jul 5, 2007 ... Two-Electron Integral Evaluation on the Graphics. Processor Unit. KOJI YASUDA. Graduate School of Information Science, Nagoya University, ...
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Quantum Chemistry on Graphics Processing Units - Ross Walker
condensed matter physics simulations on graphics processing units (GPUs) as .... dominated by the evaluation of the two-electron repulsion integrals (ERIs).
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Generation of Kernels for Calculating Electron Repulsion Integrals of
Abstract—Evaluation of electron repulsion integrals. (ERIs) takes considerable ... codes for graphics processing units (GPUs) has shown a remarkable potential for ... times is around two orders of magnitude in the currently used GPUs (GF200 ...
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Efficient evaluation of exchange integrals by means of - Springer
Feb 26, 2014 ... GPU implementation for two-electron repulsion integrals of the (gk|gk) type in the ... Plane-wave basis 4 Efficient evaluation of integrals 4. GPU ...
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Computational Physics on Graphics Processing Units
Keywords: graphics processing units, computational physics. 1 Introduction ...... Yasuda, K.: Two-electron integral evaluation on the graphics processor unit.
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Large-Scale MO Calculation with GPU-accelerated FMO - SC15
implementation of GPU-enable FMO program, and evaluate performance of ... several works for GPU-accelerated two-electron integral calculation [2-6], which is ...
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Liu, Luehr, Kulik, and Martínez – GPU-based PCM - arXiv.org
Implementation on the GPU leads to significant acceleration of the generation of the ..... double) employed in evaluating two-electron integrals on GPUs.
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An Efficient Deterministic Parallel Algorithm for Adaptive - NICADD
2. Parallel method on GPUs. 4. Performance Evaluation. Adaptive Integration Methods. 6. ... GPU-based multidimensional integration is implemented in 2 phases. .... evaluation of millions of two-electron integrals, solution of the Navier- Stokes.
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Many-body quantum chemistry on graphics processing units
both CPU and GPU by overlapping computations on each processor, the resulting overhead can ..... Strategies for two-electron integral evaluation,” Journal of.
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Modernizing the core quantum chemistry algorithms - Digital
12. Chapter 2. New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock . ...... A majority of time is spent evaluating two-electron integrals and building the.
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The impact of accelerator processors for high - Multiscale lab
Aug 5, 2008 ... the IBM Cell processor and Nvidia's graphics processing units (GPUs), represents ..... Strategies for Two-Electron Integral Evaluation, J. Chem.
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Ab Initio Quantum Chemistry on Graphics Processing Units - Prace
May 23, 2014 ... Exchange Potential: GPU-specific optimization ... Evaluate complete integral on GPU .... JRS: two-center/two-electron integrals (aux. basis).
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Efficient implementation of effective core potential integrals and
Fast Shepard interpolation on graphics processing units: Potential energy .... ( with respect to system size) for evaluating four-center two-electron integrals can ...
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Uncontracted Rys Quadrature Implementation of up to G Functions
Feb 3, 2010 ... electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general ... double precision on two different types of GPU devices. .... The basic idea of the Rys quadrature is to evaluate the.
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Ab Initio Interactive Molecular Dynamics on Graphical Processing
Sep 2, 2015 ... GPU accelerated TeraChem20 code and carefully streamlining the calculation ...... Strategies for two-electron integral evaluation. J. Chem.
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Quantum chemistry many-body methods on GPUs and - ICCS
Jan 26, 2011 ... hybrid central processing unit-graphic processing unit architectures.” J. Chem. Phys. ... Strategies for two-electron integral evaluation.” J. Chem.
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Combustion Simulations Using Graphic Processing Units
Mar 21, 2012 ... also performed 2-D and 3-D compressible flow simulations on GPU and ...... Strategies for Two-electron Integral Evaluation,” Journal of ...
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Multi-GPU Accelerated Multi-Spin Monte Carlo Simulations of the 2D
Jul 22, 2010 ... Key words: Monte Carlo simulation, GPU computing, Ising model, phase ...... 1. strategies for two-electron integral evaluation, Journal of.
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Evaluation of Emerging Energy-Efficient Heterogeneous Computing
processor designs that integrate GPU hardware on-chip, or that are tightly coupled with ... We evaluated two of the energy-efficient heterogeneous computing platforms in ...... processing units. 1. Strategies for two-electron integral evaluation,”.
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Ultra-Fast FFT Protein Docking On Graphics Processors
Aug 4, 2010 ... has been implemented on Nvidia graphics processor units (GPUs). ...... units. 1. Strategies for two-electron integral evaluation. J. Chem. Theory.
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