Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.

@article{Schriber2016CommunicationAA,
  title={Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.},
  author={Jeffrey B Schriber and Francesco A Evangelista},
  journal={The Journal of chemical physics},
  year={2016},
  volume={144 16},
  pages={
          161106
        }
}
  • Jeffrey B Schriber, Francesco A Evangelista
  • Published in
    The Journal of chemical…
    2016
  • Physics, Medicine, Chemistry
  • We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N2 with nearly constant… CONTINUE READING

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