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Accelerating electr...
Accelerating electrostatic interaction calculations with graphical processing units based on new developments of ewald method using non-uniform fast fourier transform
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Yang, Sheng-Chun (författare)
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- Wang, Yong-Lei (författare)
- KTH,Maskinkonstruktion (Inst.),Tillämpad fysikalisk kemi
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Jiao, Gui-Sheng (författare)
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Qian, Hu-Jun (författare)
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Lu, Zhong-Yuan (författare)
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KTH Maskinkonstruktion (Inst) (creator_code:org_t)
- 2015-11-19
- 2016
- Engelska.
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Ingår i: Journal of Computational Chemistry. - : Wiley-Blackwell. - 0192-8651 .- 1096-987X. ; 37:3, s. 378-387
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We present new algorithms to improve the performance of ENUF method (F. Hedman, A. Laaksonen, Chem. Phys. Lett. 425, 2006, 142) which is essentially Ewald summation using Non-Uniform FFT (NFFT) technique. A NearDistance algorithm is developed to extensively reduce the neighbor list size in real-space computation. In reciprocal-space computation, a new algorithm is developed for NFFT for the evaluations of electrostatic interaction energies and forces. Both real-space and reciprocal-space computations are further accelerated by using graphical processing units (GPU) with CUDA technology. Especially, the use of CUNFFT (NFFT based on CUDA) very much reduces the reciprocal-space computation. In order to reach the best performance of this method, we propose a procedure for the selection of optimal parameters with controlled accuracies. With the choice of suitable parameters, we show that our method is a good alternative to the standard Ewald method with the same computational precision but a dramatically higher computational efficiency.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- electrostatic interaction calculation
- ewald summation
- GPU
- non-uniform FFT
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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