skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Seniority-based coupled cluster theory

Authors:
; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1387351
DOE Contract Number:  
SC0012575
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 24; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Henderson, Thomas M., Bulik, Ireneusz W., Stein, Tamar, and Scuseria, Gustavo E. Seniority-based coupled cluster theory. United States: N. p., 2014. Web. doi:10.1063/1.4904384.
Henderson, Thomas M., Bulik, Ireneusz W., Stein, Tamar, & Scuseria, Gustavo E. Seniority-based coupled cluster theory. United States. doi:10.1063/1.4904384.
Henderson, Thomas M., Bulik, Ireneusz W., Stein, Tamar, and Scuseria, Gustavo E. Sun . "Seniority-based coupled cluster theory". United States. doi:10.1063/1.4904384.
@article{osti_1387351,
title = {Seniority-based coupled cluster theory},
author = {Henderson, Thomas M. and Bulik, Ireneusz W. and Stein, Tamar and Scuseria, Gustavo E.},
abstractNote = {},
doi = {10.1063/1.4904384},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 24,
volume = 141,
place = {United States},
year = {2014},
month = {12}
}

Works referenced in this record:

The optimization of molecular orbitals for coupled cluster wavefunctions
journal, December 1987


The full CCSDT model for molecular electronic structure
journal, June 1987

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

Efficient description of strongly correlated electrons with mean-field cost
journal, May 2014


An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
journal, December 1988

  • Scuseria, Gustavo E.; Janssen, Curtis L.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 89, Issue 12
  • DOI: 10.1063/1.455269

Seniority zero pair coupled cluster doubles theory
journal, June 2014

  • Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 140, Issue 21
  • DOI: 10.1063/1.4880819

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
journal, March 1987

  • Scuseria, Gustavo E.; Scheiner, Andrew C.; Lee, Timothy J.
  • The Journal of Chemical Physics, Vol. 86, Issue 5
  • DOI: 10.1063/1.452039

Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
journal, September 2013

  • Scuseria, Gustavo E.; Henderson, Thomas M.; Bulik, Ireneusz W.
  • The Journal of Chemical Physics, Vol. 139, Issue 10
  • DOI: 10.1063/1.4820557

ELECTRON PAIRS IN THE BERYLLIUM ATOM 1
journal, December 1962

  • Allen, Thomas L.; Shull, Harrison
  • The Journal of Physical Chemistry, Vol. 66, Issue 12
  • DOI: 10.1021/j100818a001

Natural Orbitals and Geminals of the Beryllium Atom
journal, November 1965

  • Smith, Darwin W.; Fogel, Sidney J.
  • The Journal of Chemical Physics, Vol. 43, Issue 10
  • DOI: 10.1063/1.1701519

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
journal, December 2008

  • Scuseria, Gustavo E.; Henderson, Thomas M.; Sorensen, Danny C.
  • The Journal of Chemical Physics, Vol. 129, Issue 23
  • DOI: 10.1063/1.3043729

The Description of Chemical Bonding From AB Initio Calculations
journal, October 1978


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
  • DOI: 10.1063/1.443164

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
  • DOI: 10.1063/1.456153

A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals
journal, February 2013

  • Limacher, Peter A.; Ayers, Paul W.; Johnson, Paul A.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct300902c

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy
journal, July 2011

  • Bytautas, Laimutis; Henderson, Thomas M.; Jiménez-Hoyos, Carlos A.
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3613706

Assessing the Accuracy of New Geminal-Based Approaches
journal, April 2014

  • Tecmer, Paweł; Boguslawski, Katharina; Johnson, Paul A.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 39
  • DOI: 10.1021/jp502127v

Implementation of generalized valence bond-inspired coupled cluster theories
journal, November 2002

  • Van Voorhis, Troy; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1515319

Quasiparticle coupled cluster theory for pairing interactions
journal, May 2014


Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions
journal, May 1996

  • Olsen, Jeppe; Jo/rgensen, Poul; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 104, Issue 20
  • DOI: 10.1063/1.471518

A new approach to density matrix functional theory
journal, September 2003

  • Kollmar, Christian; Heß, Bernd A.
  • The Journal of Chemical Physics, Vol. 119, Issue 9
  • DOI: 10.1063/1.1590635

Coupled-cluster theory in quantum chemistry
journal, February 2007


The influence of orbital rotation on the energy of closed-shell wavefunctions
journal, January 2014


Generalized Molecular Orbital Theory II
journal, September 1997

  • Couty, Marc; Hall, Michael B.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 37
  • DOI: 10.1021/jp963953l

A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988


Reduced Density Matrices of Atoms and Molecules. I. The 2 Matrix of Double‐Occupancy, Configuration‐Interaction Wavefunctions for Singlet States
journal, April 1967

  • Weinhold, Frank; Wilson, E. Bright
  • The Journal of Chemical Physics, Vol. 46, Issue 7
  • DOI: 10.1063/1.1841109

Accelerating the convergence of the coupled-cluster approach
journal, October 1986