Minimization principle for non degenerate excited states (independent of orthogonality to lower lying known approximants)

@article{Bacalis2016MinimizationPF,
  title={Minimization principle for non degenerate excited states (independent of orthogonality to lower lying known approximants)},
  author={Naoum C. Bacalis},
  journal={J. Comput. Methods Sci. Eng.},
  year={2016},
  volume={16},
  pages={253-286}
}
  • N. Bacalis
  • Published 16 January 2016
  • Physics
  • J. Comput. Methods Sci. Eng.
The study of excited states is already imperative especially as it concerns reactions, after activation, of stable species, like CO2 or alkanes. First principles studies can only be utilized in truncated Hilbert spaces. Unfortunately, the standard methods of computing excited states in truncated spaces, although perhaps adequate for the energy and for spectroscopy, may yield incorrect wave functions (perhaps with correct energy), misleading for desired proper excitations. Thus, a method is… 

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