Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Bohmian dynamics on subspaces using linearized quantum force
In the de Broglie–Bohm formulation of quantum mechanics the time-dependent Schrödinger equation is solved in terms of quantum trajectories evolving under the influence of quantum and classic...
Next Article
The importance of three-body terms in the fragment molecular orbital method
A previously proposed two-body fragment molecular orbital method based on the restricted Hartree–Fock (RHF) method was extended to include explicit three-body terms. The accuracy of the method wa...

Variational second-order Møller–Plesset theory based on the Luttinger–Ward functional

J. Chem. Phys. 120, 6826 (2004); doi:10.1063/1.1650307

Issue Date: 15 April 2004

You are not logged in to this journal. Log in

Nils Erik Dahlen and Ulf von Barth
Department of Physics, Lund University, Sölvegatan 14 A, SE-223 62 Lund, Sweden
In recent years there have been some rather successful applications of a new variational technique for calculating the total energies of electronic systems. The new method is based on many-body perturbation theory and uses the one-electron Green function as the basic "variable" rather than the wave function of traditional variational calculations. It is the purpose of the present work to promote the new methods within the realm of traditional theoretical chemistry by demonstrating their utility for calculating the correlation energies of a number of atoms at a level corresponding to second-order Møller–Plesset perturbation theory. The generalization to any desired order of perturbation theory is not hard to accomplish. ©2004 American Institute of Physics.
History: Received 1 December 2003; accepted 5 January 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/6826/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (81 kB) View Cart

EPAPS

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Pf
    Variational techniques (atoms and molecules)
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • YEAR: 2004

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (22)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. J. M. Luttinger and J. C. Ward, Phys. Rev. 118, 1417 (1960).
  2. C.-O. Almbladh, U. von Barth, and R. van Leeuwen, Int. J. Mod. Phys. B 13, 535 (1999).
  3. C.-O. Almbladh, U. von Barth, and R. van Leeuwen (unpublished).
  4. M. Hindgren, Ph.D. thesis, Lund University, 1997.
  5. L. Hedin, Phys. Rev. 139, A796 (1965).
  6. N. E. Dahlen and U. von Barth Phys. Rev. B (to be published).
  7. N. E. Dahlen, Ph.D. thesis, Lund University, 2002.
  8. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
  9. B. T. Pickup and O. Goscinski, Mol. Phys. 26, 1013 (1973).
  10. J. Linderberg and Y. Öhrn, Propagators in Qantum Chemistry (Academic, London, 1973).
  11. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
  12. J. D. Doll and W. P. Reinhardt, J. Chem. Phys. 57, 1169 (1972).
  13. P. W. Langhoff and A. J. Hernández, Chem. Phys. Lett. 49, 361 (1977).
  14. V. Carravetta and R. Moccia, Mol. Phys. 35, 129 (1978).
  15. L. J. Holleboom and J. G. Snijders, J. Chem. Phys. 93, 5826 (1990).
  16. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 28, 1237 (1983).
  17. V. M. Galitskii and A. B. Migdal, Zh. Éksp. Teor. Fiz. 34, 139 (1958)
    18. [Sov. Phys. JETP 7, 96 (1958)].
  18. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems (McGraw–Hill, New York, 1971).
  19. See EPAPS Document No. E-JCPSA6-120-305413 for basis sets. A direct link to this document may be found in the online articles' HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information. [EPAPS]
  20. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
  21. P. Malinowski, M. Polasik, and K. Jankowski, J. Phys. B 12, 2965 (1979).
  22. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A 47, 3649 (1993).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics