Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Assessment of density functional methods for nuclear magnetic resonance shielding calculations
Several different methods for calculating nuclear magnetic resonance shieldings in density functional theory are compared. All methods were implemented using gauge-including atomic orbitals to elimina...
Next Article
Variational formulation for the electrostatic potential in dielectric continua
The thermodynamic potential for fixed charges in dielectric continua is given for arbitrary values of the polarization density. Minimization of the functional gives the equilibrium polarization densit...

Quantum initial value representations using approximate Bohmian trajectories

J. Chem. Phys. 119, 1358 (2003); doi:10.1063/1.1580471

Issue Date: 15 July 2003

You are not logged in to this journal. Log in

Eric R. Bittner
Department of Chemistry and Center for Materials Chemistry, University of Houston, Houston, Texas 77204
Quantum trajectories, originating from the de Broglie–Bohm hydrodynamic description of quantum mechanics, are used to construct time-correlation functions in an initial value representation. The formulation is fully quantum mechanical and the resulting equations for the correlation functions are similar in form to their semiclassical analogs but do not require the computation of the stability or monodromy matrix or conjugate points. We then move to a local trajectory description by evolving the cumulants of the wave function along each individual path. The resulting equations of motion are an infinite hierarchy, which we truncate at a given order. We show that time-correlation functions computed using these approximate quantum trajectories can be used to accurately compute the eigenvalue spectrum for various potential systems. ©2003 American Institute of Physics.
History: Received 2 April 2003; accepted 16 April 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/1358/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (271 kB) View Cart

KEYWORDS and PACS

Keywords
PACS

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 (31)
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. B. K. Dey, A. Askar, and H. Rabitz, J. Phys. Chem. 109, 8770 (1998).
  2. C. L. Lopreore and R. E. Wyatt, Phys. Rev. Lett. 82, 5190 (1999).
  3. F. Sales Mayor, A. Askar, and H. A. Rabitz, J. Chem. Phys. 111, 2423 (1999).
  4. E. R. Bittner, J. Chem. Phys. 112, 9703 (2000).
  5. R. E. Wyatt and E. R. Bittner, J. Chem. Phys. 113, 8898 (2000).
  6. E. R. Bittner and R. E. Wyatt, J. Chem. Phys. 113, 8888 (2000).
  7. J. B. Maddox and E. R. Bittner, Phys. Rev. E 65, 026143 (2002).
  8. J. Maddox and E. R. Bittner, J. Phys. Chem. 106, 7981 (2002).
  9. I. Burghardt and L. Cederbaum, J. Chem. Phys. 115, 10312 (2001).
  10. I. Burghardt and L. Cederbaum, J. Chem. Phys. 115, 10303 (2001).
  11. E. R. Bittner, J. Maddox, and I. Burghardt, Int. J. Quantum Chem. 89, 313 (2002).
  12. I. Burghardt and K. B. Møller J. Chem. Phys. 117, 7409 (2002).
  13. K. H. Hughes and R. E. Wyatt, Chem. Phys. Lett. 366, 336 (2002).
  14. C. J. Trahan and R. E. Wyatt, J. Chem. Phys. 118, 4784 (2003).
  15. R. E. Wyatt and E. R. Bittner, Comp. Sci. Eng. (to be published).
  16. J. B. Maddox and E. R. Bittner (unpublished).
  17. N. Makri and Y. Zhao, J. Chem. Phys. 119, 60 (2003).
  18. D. Bohm, Phys. Rev. 85, 167 (1952).
  19. L. de Broglie, An Introduction to the Study of Wave Mechanics (Methuen, London, 1930); La Theorie de la Mesure en Mechanique Ondulatoire (Gauthier-Villars, Paris, 1957).
  20. P. R. Holland, The Quantum Theory of Motion (Cambridge University Press, Cambridge, 1993).
  21. C. J. Trahan and R. E. Wyatt, J. Chem. Phys. 118, 4784 (2003);
    22. C. J. Trahan, K. Hughes, and R. E. Wyatt, ibid. (to be published).
  22. S. Garashchuk and V. A. Rassolov, J. Chem. Phys. 118, 2482 (2003).
  23. M. S. Child and D. V. Shalashilin, J. Chem. Phys. 118, 2061 (2003).
  24. T. Yamamoto and W. H. Miller, J. Chem. Phys. 118, 2135 (2003).
  25. J. H. Van Vleck, Proc. Nat. Acad. Sci. U.S.A. 14, 178 (1928).
  26. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
  27. E. Kluk, M. F. Herman, and H. L. Davis, J. Chem. Phys. 84, 326 (1986).
  28. M. F. Herman, J. Chem. Phys. 85, 2069 (1986).
  29. J. C. Burant and V. S. Batista, J. Chem. Phys. 116, 2748 (2002).
  30. N. Makri and W. H. Miller, J. Chem. Phys. 116, 9207 (2002).
  31. S. Garashchuk and J. C. Light, J. Chem. Phys. 113, 9390 (2000).

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