We present screening schemes that allow for efficient, linear-scaling short-range exchange calculations employing Gaussian basis sets for both CPU and GPU architectures. They are based on the LinK [C. Ochsenfeld et al., J. Chem. Phys. 109, 1663 (1998)] and PreLinK [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 138, 134114 (2013)] methods, but account for the decay introduced by the attenuated Coulomb operator in short-range hybrid density functionals. Furthermore, we discuss the implementation of short-range electron repulsion integrals on GPUs. The introduction of our screening methods allows for speedups of up to a factor 7.8 as compared to the underlying linear-scaling algorithm, while retaining full numerical control over the accuracy. With the increasing number of short-range hybrid functionals, our new schemes will allow for significant computational savings on CPU and GPU architectures.
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14 April 2017
Research Article|
April 12 2017
Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures
Matthias Beuerle;
Matthias Beuerle
Chair of Theoretical Chemistry, Department of Chemistry,
University of Munich (LMU)
, Butenandtstrasse 7, D-81377 München, Germany and Center for Integrated Protein Science (CIPSM) at the Department of Chemistry
, University of Munich (LMU), Butenandtstrasse 5-13, D-81377 München, Germany
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Jörg Kussmann
;
Jörg Kussmann
Chair of Theoretical Chemistry, Department of Chemistry,
University of Munich (LMU)
, Butenandtstrasse 7, D-81377 München, Germany and Center for Integrated Protein Science (CIPSM) at the Department of Chemistry
, University of Munich (LMU), Butenandtstrasse 5-13, D-81377 München, Germany
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Christian Ochsenfeld
Christian Ochsenfeld
a)
Chair of Theoretical Chemistry, Department of Chemistry,
University of Munich (LMU)
, Butenandtstrasse 7, D-81377 München, Germany and Center for Integrated Protein Science (CIPSM) at the Department of Chemistry
, University of Munich (LMU), Butenandtstrasse 5-13, D-81377 München, Germany
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J. Chem. Phys. 146, 144108 (2017)
Article history
Received:
December 25 2016
Accepted:
February 28 2017
Citation
Matthias Beuerle, Jörg Kussmann, Christian Ochsenfeld; Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. J. Chem. Phys. 14 April 2017; 146 (14): 144108. https://doi.org/10.1063/1.4978476
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