SLIMP: Strong laser interaction model package for atoms and molecules
نویسندگان
چکیده
We present the SLIMP package, which provides an efficient way for the calculation of strong-field ionization rate and high-order harmonic spectra based on the single active electron approximation. The initial states are taken as single-particle orbitals directly fromoutput files of the general purpose quantumchemistry programs GAMESS, Firefly and Gaussian. For ionization, the molecular Ammosov–Delone–Krainov theory, and both the length gauge and velocity gauge Keldysh–Faisal–Reiss theories are implemented, while the Lewenstein model is used for harmonic spectra. Furthermore, it is also efficient for the evaluation of orbital coordinates wavefunction, momentum wavefunction, orbital dipole moment and calculation of orbital integrations. This package can be applied to quite large basis sets and complex molecules with many atoms, and is implemented to allow easy extensions for additional capabilities.
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ورودعنوان ژورنال:
- Computer Physics Communications
دوره 192 شماره
صفحات -
تاریخ انتشار 2015