The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method

Kjærgaard, Thomas

doi:10.1063/1.4973710

Title: The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method

Journal Article · Tue Jan 24 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4973710· OSTI ID:1565591

^[1]

Aarhus Univ. (Denmark)

The divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-RI-MP2) theory method introduced in Baudin et al. [J. Chem. Phys. 144, 054102 (2016)] is greatly improved by introducing the Laplace transform of the orbital energy denominator in order to construct the double amplitudes directly in the local basis. Moreover, our paper introduces the auxiliary reduction procedure, which reduces the set of the auxiliary functions employed in the individual fragments. The resulting Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation method is applied to the insulin molecule where we obtain a factor 9.5 speedup compared to the DEC-RI-MP2 method.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC); European Research Council (ERC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1565591

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions Mester, Dávid; Nagy, Péter R.; Kállay, Mihály The Journal of Chemical Physics, Vol. 146, Issue 19 https://doi.org/10.1063/1.4983277	journal	May 2017
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