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The density matrix renormalization group (DMRG) method has already proveditself as a very efficient and accurate computational method, which can treatlarge active spaces and capture the major part of strong correlation. Itsapplication on larger molecules is, however, limited by its own computationalscaling as well as demands of methods for treatment of the missing dynamicalelectron correlation. In this work, we present the first step in the directionof combining DMRG with density functional theory (DFT), one of the mostemployed quantum chemical methods with favourable scaling, by means of theprojection-based wave function (WF)-in-DFT embedding. On the twoproof-of-concept but important molecular examples, we demonstrate that thedeveloped DMRG-in-DFT approach provides a very accurate description ofmolecules with a strongly correlated fragment.

Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding