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Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation

J. Chem. Phys. 122, 164102 (2005); doi:10.1063/1.1884965

Published 25 April 2005

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Nils Erik Dahlen and Robert van Leeuwen
Theoretical Chemistry, Materials Science Center, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands
We have calculated the self-consistent Green's function for a number of atoms and diatomic molecules. This Green's function is obtained from a conserving self-energy approximation, which implies that the observables calculated from the Green's functions agree with the macroscopic conservation laws for particle number, momentum, and energy. As a further consequence, the kinetic and potential energies agree with the virial theorem, and the many possible methods for calculating the total energy all give the same result. In these calculations we use the finite temperature formalism and calculate the Green's function on the imaginary time axis. This allows for a simple extension to nonequilibrium systems. We have compared the energies from self-consistent Green's functions to those of nonselfconsistent schemes and also calculated ionization potentials from the Green's functions by using the extended Koopmans' theorem. ©2005 American Institute of Physics
History: Received 18 January 2005; accepted 11 February 2005; published 25 April 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/164102/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.10.+z
    Theory of electronic structure, electronic transitions, and chemical binding in atoms and molecules
  • 32.10.Hq
    Atomic ionization potentials, electron affinities
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (36)
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  1. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
  2. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
  3. G. Stefanucci and C.-O. Almbladh, Phys. Rev. B 69, 195318 (2004);
    4. Europhys. Lett. 67, 14 (2004).
  4. N. D. Lang, Phys. Rev. B 52, 5335 (1995).
  5. L. V. Keldysh, Zh. Eksp. Teor. Fiz. 47, 1515 (1964)
    6. [Sov. Phys. JETP 20, 1018 (1965)].
  6. A.L. Fetter and J.D. Walecka, Quantum Theory of Many-Particle Systems (McGraw-Hill, New York, 1971).
  7. L.P. Kadanoff and G. Baym, Quantum Statistical Mechanics (Benjamin, New York, 1962).
  8. P. Danielewicz, Ann. Phys. 152, 239 (1984).
  9. R. van Leeuwen, Phys. Rev. Lett. 76, 3610 (1996).
  10. L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983);
    11. L. J. Sham, Phys. Rev. B 32, 3876 (1985).
  11. D. C. Langreth, Phys. Rev. Lett. 52, 2317 (1984).
  12. R. van Leeuwen and N.E. Dahlen, in The Electron Liquid Model in Condensed Matter Physics, edited by G. F. Giuliani and G. Vignale (IOS Press, Amsterdam, 2004).
  13. J. D. Doll and W. P. Reinhardt, J. Chem. Phys. 57, 1169 (1972).
  14. J. Linderberg and Y. Öhrn, Propagators in Qantum Chemistry (Academic, London, 1973).
  15. L. J. Holleboom and J. G. Snijders, J. Chem. Phys. 93, 5826 (1990).
  16. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
  17. J. V. Ortiz, J. Chem. Phys. 103, 5630 (1995).
  18. G. Baym and L. P. Kadanoff, Phys. Rev. 124, 287 (1961).
  19. G. Baym, Phys. Rev. 127, 1391 (1962).
  20. L. S. Cederbaum, G. Hohlneicher, and W. von Niessen, Chem. Phys. Lett. 18, 503 (1973).
  21. B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998);
    22. P. García-González and R. W. Godby, Phys. Rev. B 63, 075112 (2001).
  22. A. Schindlmayr, T. J. Pollehn, and R. W. Godby, Phys. Rev. B 58, 12684 (1998).
  23. W. Ku and A. G. Eguiluz, Phys. Rev. Lett. 89, 126401 (2002).
  24. K. Delaney, P. García-González, A. Rubio, P. Rinke, and R. W. Godby, Phys. Rev. Lett. 93, 249701 (2004).
  25. D. W. Smith and O. W. Day, J. Chem. Phys. 62, 113 (1975).
  26. N.E. Dahlen, R. van Leeuwen, and U. von Barth (unpublished).
  27. P. C. Martin and J. Schwinger, Phys. Rev. 115, 1342 (1959).
  28. L. Hedin, Phys. Rev. 139, A796 (1965).
  29. Details on the basis sets are given on request. The basis set used for He is the same as the one used in Ref. 13.
  30. N. E. Dahlen and U. von Barth, J. Chem. Phys. 120, 6826 (2004);
    31. N. E. Dahlen, R. van Leeuwen, and U. von Barth, Int. J. Quantum Chem. 101, 512 (2005).
  31. J. M. Luttinger and J. C. Ward, Phys. Rev. 118, 1417 (1960).
  32. N. E. Dahlen and U. von Barth, Phys. Rev. B 69, 195102 (2004).
  33. O. Christiansen, J. Olsen, P. Jørgensen, H. Koch, and P.-Å. Malmqvist, Chem. Phys. Lett. 261, 369 (1996).
  34. C.E. Moore, Atomic Energy Levels, Natl. Stand. Ref. Data Ser., NBS Circular No. 467 (U.S. GPO, Washington, DC, 1971).
  35. K.P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure, Vol. 4 (Van Nostrand Reinhold, New York, 1979).
  36. S.G. Lias, R.D. Levin, and S.A. Kafafi, Ion Energetics Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Eds. P. J. Linstrom and W. G. Mallard, March 2003, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).

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