Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

@article{Dresselhaus2015SelfconsistentEO,
  title={Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.},
  author={Thomas Dresselhaus and Johannes Neugebauer and Stefan Knecht and Sebastian F. Keller and Yingjin Ma and Markus Reiher},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 4},
  pages={
          044111
        }
}
  • Thomas Dresselhaus, Johannes Neugebauer, +3 authors Markus Reiher
  • Published in
    The Journal of chemical…
    2015
  • Physics, Chemistry, Medicine
  • We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other. 
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