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Theory and simulations of the interactions of intense radiation with atoms, molecules, and solids

  • J.J. VICENTE ALVAREZ (a1), M. FERCONI (a1) and S.T. PANTELIDES (a1)

Abstract

We report time-dependent simulations of the evolution of atoms, molecules, and solids in the presence of intense electromagnetic radiation using the density functional theory. In the case of the ionic degrees of freedom we find that selective breaking of strong bonds may be possible at off-resonant infrared frequencies by a novel “concerted kick” mechanism. In the case of the electron response we find the following: free atoms and ions under intense infrared light respond with high harmonics in the X-ray regime; for a free molecule (Si2), we predict an unusual third harmonic response to a UV pulse centered at a frequency equal to the primary electronic excitation of the molecule; for a semiconductor (Si), we find several odd harmonics in response to a continuous wave of subgap infrared radiation. Prospects for future calculations are discussed.

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Corresponding author

Address correspondence and reprint requests to: S.T. Pantelides, Vanderbilt University, Department of Physics and Astronomy, PO Box 1807 Station B, Nashville, TN 37235; E-mail: pantelides@vanderbilt.edu

Theory and simulations of the interactions of intense radiation with atoms, molecules, and solids

  • J.J. VICENTE ALVAREZ (a1), M. FERCONI (a1) and S.T. PANTELIDES (a1)

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