Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations

We present the first graphical processing unit (GPU) coprocessor‐enabled version of the Order‐N Electronic Total Energy Package (ONETEP) code for linear‐scaling first principles quantum mechanical calculations on materials. This work focuses on porting to the GPU the parts of the code that involve a...

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Bibliographic Details

Published in:	Journal of computational chemistry Vol. 34; no. 28; pp. 2446 - 2459
Main Authors:	Wilkinson, Karl, Skylaris, Chris-Kriton
Format:	Journal Article
Language:	English
Published:	United States Blackwell Publishing Ltd 30.10.2013 Wiley Subscription Services, Inc
Subjects:	Algorithms Fourier transforms graphical processing units heterogeneous computing Integrals linear scaling quantum chemistry Quantum theory Software quantum chemistry heterogeneous computing linear scaling graphical processing units
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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