Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.

@article{Verstichel2010SubsystemCI,
  title={Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.},
  author={Brecht Verstichel and Helen C van Aggelen and Dimitri Van Neck and Paul W. Ayers and Patrick Bultinck},
  journal={The Journal of chemical physics},
  year={2010},
  volume={132 11},
  pages={
          114113
        }
}
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P,Q,G) or even three-index (T(1),T(2)) conditions [H. Van Aggelen et al., Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called… CONTINUE READING

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