Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset Perturbation Theory

Journal of Chemical Theory and Computation
Sigurd VoglerChristian Ochsenfeld

Abstract

We introduce a new ansatz to compute hyperfine coupling constants of selected nuclei at the level of second-order Møller-Plesset perturbation (MP2) and double-hybrid density functional theory with reduced computational effort, opening the route to the analyis of hyperfine coupling constants of large molecular structures. Our approach is based on a reformulation of the canonical MP2 term in atomic orbitals, thus exploiting the locality of electron correlation. We show that a perturbation-including integral screening reduces the scaling behavior of the number of significant two-electron integrals to sublinear. This selected-nuclei approach allows for an efficient computation within scaled-opposite spin (SOS) RI-MP2 on massively parallelized architectures such as graphical processor units (GPUs), thus enabling studies on the influence of the environment on hyperfine coupling constants.

References

Oct 3, 1999·Nature Structural Biology·A BeckerA F Volker Wagner
Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Oct 16, 2004·The Journal of Chemical Physics·Zilvinas RinkeviciusHans Agren
Nov 20, 2004·The Journal of Chemical Physics·Yousung JungMartin Head-Gordon
Apr 23, 2005·Proceedings of the National Academy of Sciences of the United States of America·Yousung JungMartin Head-Gordon
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Feb 9, 2007·Physical Chemistry Chemical Physics : PCCP·Agnieszka RogowskaBenoît Champagne
Apr 14, 2007·Physical Chemistry Chemical Physics : PCCP·Gunnar Jeschke, Yevhen Polyhach
Apr 25, 2008·The Journal of Chemical Physics·Sabine SchweizerChristian Ochsenfeld
Dec 3, 2008·The Journal of Chemical Physics·Simen ReinePaweł Salek
Jan 10, 2013·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
Apr 12, 2013·The Journal of Chemical Physics·Jörg Kussmann, Christian Ochsenfeld
Jun 16, 2014·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
Nov 18, 2015·Journal of Chemical Theory and Computation·Marina Maurer, Christian Ochsenfeld
May 14, 2013·Journal of Chemical Theory and Computation·Erik D HedegårdStephan P A Sauer
Aug 2, 2016·Journal of Chemical Theory and Computation·Toru Shiozaki, Takeshi Yanai
Mar 7, 2017·Journal of Chemical Theory and Computation·Arne LuenserChristian Ochsenfeld
Sep 22, 2017·The Journal of Physical Chemistry Letters·Christoph GmeinerMaxim Yulikov

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Citations

Jan 3, 2019·The Journal of Chemical Physics·Matthias Beuerle, Christian Ochsenfeld
Jan 17, 2019·The Journal of Chemical Physics·Michael GlasbrennerChristian Ochsenfeld

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