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most citedProjection-based Density Matrix Renormalization Group in Density Functional Theory Embedding

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physics.chem-ph2025

Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation

Enzo Monino, Daria Drwal, Pavel Beran +3

The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…