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

Abstract

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.

Authors:
ORCiD logo [1]
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  1. Aarhus Univ. (Denmark)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC); European Research Council (ERC)
OSTI Identifier:
1565591
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kjærgaard, Thomas. The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method. United States: N. p., 2017. Web. doi:10.1063/1.4973710.
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Kjærgaard, Thomas. The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method. United States. https://doi.org/10.1063/1.4973710
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Kjærgaard, Thomas. Tue . "The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method". United States. https://doi.org/10.1063/1.4973710. https://www.osti.gov/servlets/purl/1565591.
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@article{osti_1565591,
title = {The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method},
author = {Kjærgaard, Thomas},
abstractNote = {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.},
doi = {10.1063/1.4973710},
journal = {Journal of Chemical Physics},
number = 4,
volume = 146,
place = {United States},
year = {Tue Jan 24 00:00:00 EST 2017},
month = {Tue Jan 24 00:00:00 EST 2017}
}
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