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American Institute of Physics, The Journal of Chemical Physics, 5(141), p. 051106

DOI: 10.1063/1.4891797

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Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units

Journal article published in 2014 by S. A. Maurer, J. Kussmann ORCID, C. Ochsenfeld
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

We present a low-prefactor, cubically scaling scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) method which is highly suitable for massively parallel architectures like graphics processing units (GPU). The scaling is reduced from [Formula: see text] to [Formula: see text] by a reformulation of the MP2-expression in the atomic orbital basis via Laplace transformation and the resolution-of-the-identity (RI) approximation of the integrals in combination with efficient sparse algebra for the 3-center integral transformation. In contrast to previous works that employ GPUs for post Hartree-Fock calculations, we do not simply employ GPU-based linear algebra libraries to accelerate the conventional algorithm. Instead, our reformulation allows to replace the rate-determining contraction step with a modified J-engine algorithm, that has been proven to be highly efficient on GPUs. Thus, our SOS-MP2 scheme enables us to treat large molecular systems in an accurate and efficient manner on a single GPU-server.