A generalized variational principle with applications to excited state mean field theory.

@article{Shea2020AGV,
  title={A generalized variational principle with applications to excited state mean field theory.},
  author={Jacqueline A. R. Shea and Elise Gwin and Eric Neuscamman},
  journal={Journal of chemical theory and computation},
  year={2020}
}
  • Jacqueline A. R. Shea, Elise Gwin, Eric Neuscamman
  • Published in
    Journal of chemical theory…
    2020
  • Chemistry, Physics, Medicine
  • We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean-field theory, density functional theory, multi-reference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear… CONTINUE READING

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