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

• Published in: The Journal of chemical physics Vol. 141; no. 5; p. 051106
• Main Authors: Maurer, S A, Kussmann, J, Ochsenfeld, C
• Format: Journal Article
• Language: English
• Published: United States 07.08.2014
• Subjects: Algorithms; Computer Graphics; Computer Simulation; Information Storage and Retrieval - methods; Models, Chemical; Models, Molecular; Quantum Theory; Signal Processing, Computer-Assisted; Software; Software Design
• ISSN: 1089-7690
• DOI: 10.1063/1.4891797

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 O(N⁵) to O(N³) 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.