Advanced search
1 file | 421.25 KB

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

Author
Organization
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

Downloads

  • manuscript revtex.pdf
    • full text
    • |
    • open access
    • |
    • PDF
    • |
    • 421.25 KB

Citation

Please use this url to cite or link to this publication:

Chicago
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).
APA
Alcoba, D. R., Torre, A., Lain, L., Massaccesi, G. E., Ona, O. B., Honore, E. M., Poelmans, W., et al. (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).
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).
MLA
Alcoba, Diego R, Alicia Torre, Luis Lain, 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 148.2 (2018): n. pag. Print.
@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},
  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://dx.doi.org/10.1063/1.5008811},
  volume       = {148},
  year         = {2018},
}

Altmetric
View in Altmetric
Web of Science
Times cited: