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Title: Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Abstract

We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Møller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. Here, the new method is linear-scaling, massively parallel, and it corrects for the basis set incompleteness error in an efficient manner. In addition, we observe that the F12 contribution decreases the domain error of the DEC-RIMP2 correlation energy by roughly an order of magnitude. An important feature of the DEC scheme is the inherent error control defined by a single parameter, and this feature is also retained for the DEC-RIMP2-F12 method. In this paper we present the working equations for the DEC-RIMP2-F12 method and proof of concept numerical results for a set of test molecules.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4];  [1];  [1]
  1. Aarhus Univ., Aarhus C (Denmark)
  2. Ruhr-Univ. Bochum, Bochum (Germany)
  3. Univ. of Oslo, Blindern (Norway)
  4. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565476
Alternate Identifier(s):
OSTI ID: 1254523
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Wang, Yang Min, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, and Kristensen, Kasper. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. United States: N. p., 2016. Web. doi:10.1063/1.4951696.
Wang, Yang Min, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, & Kristensen, Kasper. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. United States. doi:10.1063/1.4951696.
Wang, Yang Min, Hättig, Christof, Reine, Simen, Valeev, Edward, Kjærgaard, Thomas, and Kristensen, Kasper. Thu . "Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context". United States. doi:10.1063/1.4951696. https://www.osti.gov/servlets/purl/1565476.
@article{osti_1565476,
title = {Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context},
author = {Wang, Yang Min and Hättig, Christof and Reine, Simen and Valeev, Edward and Kjærgaard, Thomas and Kristensen, Kasper},
abstractNote = {We present the DEC-RIMP2-F12 method where we have augmented the Divide Expand-Consolidate resolution-of-the-identity second-order Møller-Plesset perturbation theory method (DEC-RIMP2) [P. Baudin et al., J. Chem. Phys. 144, 054102 (2016)] with an explicitly correlated (F12) correction. Here, the new method is linear-scaling, massively parallel, and it corrects for the basis set incompleteness error in an efficient manner. In addition, we observe that the F12 contribution decreases the domain error of the DEC-RIMP2 correlation energy by roughly an order of magnitude. An important feature of the DEC scheme is the inherent error control defined by a single parameter, and this feature is also retained for the DEC-RIMP2-F12 method. In this paper we present the working equations for the DEC-RIMP2-F12 method and proof of concept numerical results for a set of test molecules.},
doi = {10.1063/1.4951696},
journal = {Journal of Chemical Physics},
number = 20,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

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