Abstract
To describe the dynamical interplay of electronic and nuclear degrees of freedom in molecules exposed to strong laser pulses, we present two different variational approaches based on the statonary-action principle: A mean-field treatment of the electron-nuclear interaction and an explicitly correlated ansatz. The two methods are tested on a one-dimensional model of H +2 which can be solved exactly. The correlated approach significantly improves upon the mean-field treatment, especially in the case of laser fields strong enough to cause substantial dissociation.
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References
M. Protopapas, C.H. Keitel, and P.L. Knight, Rep. Prog.Phys. 60, 389 (1997).
U. Saalmann and R. Schmidt, Z. Phys. D 38, 153 (1996);
U. Saalmann and R. Schmidt, Phys. Rev. Lett. 80, 3213 (1998).
T. Kunert, R. Schmidt, Phys. Rev. Lett. 86, 5258 (2001).
S. Chelkowski, T. Zuo, O. Atabek, and A.D. Bandrauk, Phys. Rev. A 52, 2977 (1995).
E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984).
R. van Leeuwen, Phys. Rev. Lett. 80, 1280 (1998);
R. van Leeuwen, Phys. Rev. Lett. 82, 3863 (1999).
P. Hessler, J. Park and K. Burke, Phys. Rev. Lett. 82, 378 (1999).
Q. Su and J.H. Eberly, Phys. Rev. A 44, 5997 (1991);
R. Grobe and J.H. Eberly, Phys. Rev. Lett. 68, 2905 (1992);
W.-C. Liu and J.H. Eberly, S.L. Haan, R. Grobe, Phys. Rev. Lett. 83, 520 (1999).
M.D. Feit, J.A. Fleck Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).
The ansatz (10) is invariant under x → c(t)x, Ø2 →Ø1/c(t). This freedom is fixed by introducing the complex purely TD function Λ(t) = <h n) n(t).
K. Codling and L.J. Frasinski, J. Phys. B: At. Mol. Opt. Phys. 26, 783 (1993).
S. Chelkowski and A.D. Bandrauk, J. Phys. B: At. Mol. Opt. Phys. 28, L723 (1995).
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Kreibich, T., Gidopoulos, N.I., van Leeuwen, R., Gross, E.K.U. (2003). Towards Time-Dependent Density-Functional Theory for Molecules in Strong Laser Pulses. In: Gidopoulos, N.I., Wilson, S. (eds) The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Progress in Theoretical Chemistry and Physics, vol 14. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-0409-0_6
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DOI: https://doi.org/10.1007/978-94-017-0409-0_6
Publisher Name: Springer, Dordrecht
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