Even-handed subsystem selection in projection-based embedding.

  title={Even-handed subsystem selection in projection-based embedding.},
  author={M. Welborn and F. R. Manby and T. Miller},
  journal={The Journal of chemical physics},
  volume={149 14},
  • M. Welborn, F. R. Manby, T. Miller
  • Published 2018
  • Physics, Medicine
  • The Journal of chemical physics
  • Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of localized molecular orbitals. However, during a large geometry change-such as a chemical reaction-the nature of these localized molecular orbitals, as well as their partitioning into the two subsystems, can change dramatically. This can lead to unphysical… CONTINUE READING
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