title: Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.
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 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.
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
authors.forename: S A
authors.initials: SA
authors.lastname: Maurer
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
authors.forename: J
authors.initials: J
authors.lastname: Kussmann
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Ochsenfeld
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D003198:Computer Simulation; D016247:Information Storage and Retrieval / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D012815:Signal Processing, Computer-Assisted; D012984:Software; D012985:Software Design