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Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions

Diego R Alcoba, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Ona, Eduardo M Honore, Ward Poelmans (UGent) , Dimitri Van Neck (UGent) , Patrick Bultinck (UGent) and Stijn De Baerdemacker (UGent)
(2018) JOURNAL OF CHEMICAL PHYSICS. 148(2).
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Abstract
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configurationin-teraction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2') three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two-and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal. Published by AIP Publishing.
Keywords
DOCI, Density matrix, MOLECULES, ELECTRONS, SINGLET, ENERGY, ATOMS

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MLA
Alcoba, Diego R., et al. “Direct Variational Determination of the Two-Electron Reduced Density Matrix for Doubly Occupied-Configuration-Interaction Wave Functions : The Influence of Three-Index N-Representability Conditions.” JOURNAL OF CHEMICAL PHYSICS, vol. 148, no. 2, 2018, doi:10.1063/1.5008811.
APA
Alcoba, D. R., Torre, A., Lain, L., Massaccesi, G. E., Ona, O. B., Honore, E. M., … De Baerdemacker, S. (2018). Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions. JOURNAL OF CHEMICAL PHYSICS, 148(2). https://doi.org/10.1063/1.5008811
Chicago author-date
Alcoba, Diego R, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Ona, Eduardo M Honore, Ward Poelmans, Dimitri Van Neck, Patrick Bultinck, and Stijn De Baerdemacker. 2018. “Direct Variational Determination of the Two-Electron Reduced Density Matrix for Doubly Occupied-Configuration-Interaction Wave Functions : The Influence of Three-Index N-Representability Conditions.” JOURNAL OF CHEMICAL PHYSICS 148 (2). https://doi.org/10.1063/1.5008811.
Chicago author-date (all authors)
Alcoba, Diego R, Alicia Torre, Luis Lain, Gustavo E Massaccesi, Ofelia B Ona, Eduardo M Honore, Ward Poelmans, Dimitri Van Neck, Patrick Bultinck, and Stijn De Baerdemacker. 2018. “Direct Variational Determination of the Two-Electron Reduced Density Matrix for Doubly Occupied-Configuration-Interaction Wave Functions : The Influence of Three-Index N-Representability Conditions.” JOURNAL OF CHEMICAL PHYSICS 148 (2). doi:10.1063/1.5008811.
Vancouver
1.
Alcoba DR, Torre A, Lain L, Massaccesi GE, Ona OB, Honore EM, et al. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions. JOURNAL OF CHEMICAL PHYSICS. 2018;148(2).
IEEE
[1]
D. R. Alcoba et al., “Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions,” JOURNAL OF CHEMICAL PHYSICS, vol. 148, no. 2, 2018.
@article{8547691,
  abstract     = {{This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configurationin-teraction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2') three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two-and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal. Published by AIP Publishing.}},
  articleno    = {{024105}},
  author       = {{Alcoba, Diego R and Torre, Alicia and Lain, Luis and Massaccesi, Gustavo E and Ona, Ofelia B and Honore, Eduardo M and Poelmans, Ward and Van Neck, Dimitri and Bultinck, Patrick and De Baerdemacker, Stijn}},
  issn         = {{0021-9606}},
  journal      = {{JOURNAL OF CHEMICAL PHYSICS}},
  keywords     = {{DOCI,Density matrix,MOLECULES,ELECTRONS,SINGLET,ENERGY,ATOMS}},
  language     = {{eng}},
  number       = {{2}},
  pages        = {{9}},
  title        = {{Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions : the influence of three-index N-representability conditions}},
  url          = {{http://doi.org/10.1063/1.5008811}},
  volume       = {{148}},
  year         = {{2018}},
}
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