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

TL;DR

This paper introduces a novel self-consistent embedding method combining density matrix renormalization group wavefunctions with density functional theory environments, enabling improved modeling of complex quantum systems.

Contribution

It presents the first implementation of a self-consistent embedding scheme integrating DMRG wavefunctions with DFT environments using a freeze-and-thaw strategy.

Findings

Successful implementation of the embedding scheme

Enhanced polarization accuracy in wavefunctions and environments

Potential applications in complex quantum systems

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.