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

J Chem Phys. 2015 Jan 28;142(4):044111. doi: 10.1063/1.4906152.

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.