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

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Cluster perturbation theory : III. Perturbation series for coupled cluster singles and doubles excitation energies. / Baudin, Pablo; Pawłowski, Filip; Bykov, Dmytro; Liakh, Dmitry; Kristensen, Kasper; Olsen, Jeppe; Jørgensen, Poul.

I: Journal of Chemical Physics, Bind 150, Nr. 13, 134110, 2019.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

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Baudin, Pablo ; Pawłowski, Filip ; Bykov, Dmytro ; Liakh, Dmitry ; Kristensen, Kasper ; Olsen, Jeppe ; Jørgensen, Poul. / Cluster perturbation theory : III. Perturbation series for coupled cluster singles and doubles excitation energies. I: Journal of Chemical Physics. 2019 ; Bind 150, Nr. 13.

Bibtex

@article{fc8b489ccb1b429f9d39f7caf4749ea3,
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. 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.",
keywords = "3RD-ORDER, BASIS-SETS, CONFIGURATION-INTERACTION SINGLES, ELECTRONIC-STRUCTURE, EXCITED-STATES, MODEL, POLARIZATION PROPAGATOR, RESPONSE FUNCTIONS, TRANSITION-PROBABILITIES, WAVE-FUNCTION",
author = "Pablo Baudin and Filip Paw{\l}owski and Dmytro Bykov and Dmitry Liakh and Kasper Kristensen and Jeppe Olsen and Poul J{\o}rgensen",
year = "2019",
doi = "10.1063/1.5046935",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "13",

}

RIS

TY - JOUR

T1 - Cluster perturbation theory

T2 - III. Perturbation series for coupled cluster singles and doubles excitation energies

AU - Baudin, Pablo

AU - Pawłowski, Filip

AU - Bykov, Dmytro

AU - Liakh, Dmitry

AU - Kristensen, Kasper

AU - Olsen, Jeppe

AU - Jørgensen, Poul

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

KW - 3RD-ORDER

KW - BASIS-SETS

KW - CONFIGURATION-INTERACTION SINGLES

KW - ELECTRONIC-STRUCTURE

KW - EXCITED-STATES

KW - MODEL

KW - POLARIZATION PROPAGATOR

KW - RESPONSE FUNCTIONS

KW - TRANSITION-PROBABILITIES

KW - WAVE-FUNCTION

UR - http://www.scopus.com/inward/record.url?scp=85063882777&partnerID=8YFLogxK

U2 - 10.1063/1.5046935

DO - 10.1063/1.5046935

M3 - Journal article

C2 - 30954051

AN - SCOPUS:85063882777

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 134110

ER -