Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.

@article{Andrade2007TimedependentDF,
  title={Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.},
  author={X. Andrade and S. Botti and M. Marques and A. Rubio},
  journal={The Journal of chemical physics},
  year={2007},
  volume={126 18},
  pages={
          184106
        }
}
  • X. Andrade, S. Botti, +1 author A. Rubio
  • Published 2007
  • Chemistry, Medicine, Physics
  • The Journal of chemical physics
  • The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of… CONTINUE READING
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