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A first-principles tool for excited-state dynamics

Authors: M.A.L. Marques A. Castro, and A. Rubio

Ref.: CECAM workshop Open Source Software for Microscopic Calculations, organized by X. Gonze, G. Zerah, K.W. Jacobsen, and K. Hinsen. Lyon, France, 19-21/6/2002 (2002)

Abstract: We present a computer package aimed at the simulation of the electron-ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn-Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real-space, and the simulations are performed in real-time. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.

URL: dirac.cnrs-orleans.fr, Download