Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3 more
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.
arXiv:1409.1953•The Journal of Chemical Physics•Jan 27, 2015•39 citations