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Title: Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Abstract

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. Here, we also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [5];  [5]
  1. Ecole Polytechnique Federale Lausanne, Lausanne (Switzlerland); Aarhus Univ., Aarhus C (Denmark)
  2. Aarhus Univ., Aarhus C (Denmark); Auburn Univ., Auburn, AL (United States)
  3. Aarhus Univ., Aarhus C (Denmark); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Aarhus Univ., Aarhus C (Denmark)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1509572
Alternate Identifier(s):
OSTI ID: 1505019
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 13; 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

Baudin, Pablo, Pawłowski, Filip, Bykov, Dmytro, Liakh, Dmitry I., Kristensen, Kasper, Olsen, Jeppe, and Jørgensen, Poul. Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies. United States: N. p., 2019. Web. doi:10.1063/1.5046935.
Baudin, Pablo, Pawłowski, Filip, Bykov, Dmytro, Liakh, Dmitry I., Kristensen, Kasper, Olsen, Jeppe, & Jørgensen, Poul. Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies. United States. doi:10.1063/1.5046935.
Baudin, Pablo, Pawłowski, Filip, Bykov, Dmytro, Liakh, Dmitry I., Kristensen, Kasper, Olsen, Jeppe, and Jørgensen, Poul. Thu . "Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies". United States. doi:10.1063/1.5046935.
@article{osti_1509572,
title = {Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies},
author = {Baudin, Pablo and Pawłowski, Filip and Bykov, Dmytro and Liakh, Dmitry I. and Kristensen, Kasper and Olsen, Jeppe and Jørgensen, Poul},
abstractNote = {The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS(D) model. The third-order model, CPS(D-3), provides excitation energies of coupled cluster singles and doubles (CCSD) quality in the sense that the difference between CPS(D-3) and CCSD excitation energies is of the same size or smaller than the effect of adding triples corrections to CCSD excitation energies. We further show that the third-order corrections can be efficiently implemented, in particular, when the resolution of the identity approximation is used for integrals. Here, we also show that the CPS(D-3) excitation energies can be determined for system sizes that are far beyond what can be considered in conventional CCSD excitation energy calculations.},
doi = {10.1063/1.5046935},
journal = {Journal of Chemical Physics},
number = 13,
volume = 150,
place = {United States},
year = {2019},
month = {4}
}

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