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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(N{sup 5}) to O(N{sup 3}) 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:
; ;  [1];  [2]
  1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München (Germany)
  2. (CIPSM) at the Department of Chemistry, University of Munich (LMU), Butenandtstr. 5–13, D-81377 München (Germany)
Publication Date:
OSTI Identifier:
22419976
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; HARTREE-FOCK METHOD; LAPLACE TRANSFORMATION; PERTURBATION THEORY; SCALING; SPIN

Citation Formats

Maurer, S. A., Kussmann, J., Ochsenfeld, C., E-mail: Christian.Ochsenfeld@cup.uni-muenchen.de, and Center for Integrated Protein Science. Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units. United States: N. p., 2014. Web. doi:10.1063/1.4891797.
Maurer, S. A., Kussmann, J., Ochsenfeld, C., E-mail: Christian.Ochsenfeld@cup.uni-muenchen.de, & Center for Integrated Protein Science. Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units. United States. doi:10.1063/1.4891797.
Maurer, S. A., Kussmann, J., Ochsenfeld, C., E-mail: Christian.Ochsenfeld@cup.uni-muenchen.de, and Center for Integrated Protein Science. Thu . "Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units". United States. doi:10.1063/1.4891797.
@article{osti_22419976,
title = {Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units},
author = {Maurer, S. A. and Kussmann, J. and Ochsenfeld, C., E-mail: Christian.Ochsenfeld@cup.uni-muenchen.de and Center for Integrated Protein Science},
abstractNote = {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(N{sup 5}) to O(N{sup 3}) 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.},
doi = {10.1063/1.4891797},
journal = {Journal of Chemical Physics},
number = 5,
volume = 141,
place = {United States},
year = {Thu Aug 07 00:00:00 EDT 2014},
month = {Thu Aug 07 00:00:00 EDT 2014}
}