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

Pablo Baudin, Filip Pawłowski, Dmytro Bykov, Dmitry Liakh, Kasper Kristensen, Jeppe Olsen, Poul Jørgensen

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18 Scopus citations

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. 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.

Original languageEnglish
Article number134110
JournalJournal of Chemical Physics
Volume150
Issue number13
DOIs
StatePublished - Apr 1 2019

Funding

P.B., F.P., D.B., and K.K. acknowledge qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark, where they were formerly employed and where research leading to this article was carried out. P.B., F.P., D.B., K.K., and P.J. acknowledge support from The European Research Council under the European Union’s (EU) Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement No. 291371. D.B. acknowledges the Marie Curie Individual Fellowship funding for “DECOS,” Project No. 657514. J.O. acknowledges support from the Danish Council for Independent Research, Grant No. DFF-4181-00537. This research used resources of the Centre for Scientific Computing, Aarhus, Denmark (http://phys.au.dk/forskning/cscaa/) and resources provided by Wroclaw Centre for Networking and Supercomputing, Poland (http://www.wcss.pl/en/), Grant No. 277. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

FundersFunder number
Wroclaw Centre for Networking and Supercomputing277
U.S. Department of EnergyDE-AC05-00OR22725
Office of Science
Natur og Univers, Det Frie ForskningsrådDFF-4181-00537
Seventh Framework Programme291371
Marie Curie657514
European Research Council
Seventh Framework ProgrammeFP/2007-2013

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