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:
-
- Ecole Polytechnique Federale Lausanne, Lausanne (Switzlerland); Aarhus Univ., Aarhus C (Denmark)
- Aarhus Univ., Aarhus C (Denmark); Auburn Univ., Auburn, AL (United States)
- Aarhus Univ., Aarhus C (Denmark); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Aarhus Univ., Aarhus C (Denmark)
- 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:
- 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. https://doi.org/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. https://doi.org/10.1063/1.5046935. https://www.osti.gov/servlets/purl/1509572.
@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 = {Thu Apr 04 00:00:00 EDT 2019},
month = {Thu Apr 04 00:00:00 EDT 2019}
}
Web of Science
Works referenced in this record:
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
journal, June 2017
- Parrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 7
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
journal, March 2000
- Bak, Keld L.; Koch, Henrik; Oddershede, Jens
- The Journal of Chemical Physics, Vol. 112, Issue 9
Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories
journal, November 1979
- Nakatsuji, Hiroshi
- Chemical Physics Letters, Vol. 67, Issue 2-3
Turbomole
journal, July 2013
- Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH + , CO, and H 2 O
journal, September 1990
- Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Coupled cluster response functions
journal, September 1990
- Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
journal, May 2011
- Isborn, Christine M.; Luehr, Nathan; Ufimtsev, Ivan S.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 6
Many – Body Methods in Chemistry and Physics
book, January 2009
- Shavitt, Isaiah; Bartlett, Rodney J.
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982
- Purvis, George D.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 76, Issue 4
Electron excitation energies using a consistent third-order propagator approach: Comparison with full configuration interaction and coupled cluster results
journal, October 2002
- Trofimov, A. B.; Stelter, G.; Schirmer, J.
- The Journal of Chemical Physics, Vol. 117, Issue 14
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 103, Issue 3
Transition moments and dynamic polarizabilities in a second order polarization propagator approach
journal, December 1980
- Nielsen, Egon S.; Jo/rgensen, Poul; Oddershede, Jens
- The Journal of Chemical Physics, Vol. 73, Issue 12
Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
journal, February 1998
- Christiansen, Ove; Halkier, Asger; Koch, Henrik
- The Journal of Chemical Physics, Vol. 108, Issue 7
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
journal, September 2014
- Dreuw, Andreas; Wormit, Michael
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 1
Beyond the random-phase approximation: A new approximation scheme for the polarization propagator
journal, November 1982
- Schirmer, Jochen
- Physical Review A, Vol. 26, Issue 5
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
journal, October 2014
- Goings, Joshua J.; Caricato, Marco; Frisch, Michael J.
- The Journal of Chemical Physics, Vol. 141, Issue 16
On perturbative corrections to excitation energies from configuration interaction singles
journal, July 2006
- Meissner, Leszek
- Molecular Physics, Vol. 104, Issue 13-14
Calculation of properties with the coupled-cluster method
journal, January 1977
- Monkhorst, Hendrik J.
- International Journal of Quantum Chemistry, Vol. 12, Issue S11
The Dalton quantum chemistry program system: The Dalton program
journal, September 2013
- Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
A consistent third-order propagator method for electronic excitation
journal, December 1999
- Trofimov, A. B.; Stelter, G.; Schirmer, J.
- The Journal of Chemical Physics, Vol. 111, Issue 22
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992
- Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
- The Journal of Chemical Physics, Vol. 96, Issue 9
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
journal, July 2014
- Kánnár, Dániel; Szalay, Péter G.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Coulombic potential energy integrals and approximations
journal, May 1973
- Whitten, J. L.
- The Journal of Chemical Physics, Vol. 58, Issue 10
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993
- Stanton, John F.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 9
Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations
journal, March 2015
- Ettenhuber, Patrick; Jørgensen, Poul
- Journal of Chemical Theory and Computation, Vol. 11, Issue 4
Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets
journal, December 2016
- Kánnár, Dániel; Tajti, Attila; Szalay, Péter G.
- Journal of Chemical Theory and Computation, Vol. 13, Issue 1
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
journal, December 1966
- Čížek, Jiří
- The Journal of Chemical Physics, Vol. 45, Issue 11
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
journal, January 2000
- Hättig, Christof; Weigend, Florian
- The Journal of Chemical Physics, Vol. 113, Issue 13
Quadratic Response Functions in a Second-Order Polarization Propagator Framework †
journal, December 2005
- Olsen, Jeppe; Jørgensen, Poul; Helgaker, Trygve
- The Journal of Physical Chemistry A, Vol. 109, Issue 50
Response functions in the CC3 iterative triple excitation model
journal, November 1995
- Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 103, Issue 17
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994
- Head-Gordon, Martin; Rico, Rudolph J.; Oumi, Manabu
- Chemical Physics Letters, Vol. 219, Issue 1-2
An efficient polarization propagator approach to valence electron excitation spectra
journal, June 1995
- Trofimov, A. B.; Schirmer, J.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 12
An efficient algorithm for solving nonlinear equations with a minimal number of trial vectors: Applications to atomic-orbital based coupled-cluster theory
journal, May 2008
- Ziółkowski, Marcin; Weijo, Ville; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 128, Issue 20
Simplified methods for equation-of-motion coupled-cluster excited state calculations
journal, January 1996
- Gwaltney, Steven R.; Nooijen, Marcel; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 248, Issue 3-4
Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singles
journal, March 2005
- Hirata, So
- The Journal of Chemical Physics, Vol. 122, Issue 9
The CC3 model: An iterative coupled cluster approach including connected triples
journal, February 1997
- Koch, Henrik; Christiansen, Ove; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 106, Issue 5
Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?
journal, December 2010
- Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 2
Cluster perturbation theory. II. Excitation energies for a coupled cluster target state
journal, April 2019
- Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 150, Issue 13
The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking
journal, August 2014
- Harbach, Philipp H. P.; Wormit, Michael; Dreuw, Andreas
- The Journal of Chemical Physics, Vol. 141, Issue 6
CASSPER is a semantic segmentation-based particle picking algorithm for single-particle cryo-electron microscopy
journal, February 2021
- George, Blesson; Assaiya, Anshul; Roy, Robin J.
- Communications Biology, Vol. 4, Issue 1
Works referencing / citing this record:
Cluster perturbation theory. II. Excitation energies for a coupled cluster target state
journal, April 2019
- Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 150, Issue 13
Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties
journal, April 2019
- Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 150, Issue 13
Cluster perturbation theory. V. Theoretical foundation for cluster linear target states
journal, April 2019
- Pawłowski, Filip; Olsen, Jeppe; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 150, Issue 13
Convergence patterns and rates in two-state perturbation expansions
journal, August 2019
- Olsen, Jeppe; Jørgensen, Poul
- The Journal of Chemical Physics, Vol. 151, Issue 8