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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Vydané v:	Journal of computational chemistry Ročník 34; číslo 28; s. 2446 - 2459
Hlavní autori:	Wilkinson, Karl, Skylaris, Chris-Kriton
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	United States Blackwell Publishing Ltd 30.10.2013 Wiley Subscription Services, Inc
Predmet:	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
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