Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment

Abstract

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.

4 pages, 3 figures

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• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges