Work

Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation

Year: 2026

Type: article

Abstract: The projection-based wave function in density functional theory (WF-in-DFT) embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed using the density matrix renormalization group (DMRG) as the WF method for molecules containing strongly correlated fragments [ Beran, P. J. Phys. Chem. Lett. 2023, 14, 716–722]. In this work, we demonstrate that the accuracy of the DMRG-in-DFT approach is primarily limited by the approximate treatment of the coupling between the active component and its environment through nonadditive exchange-correlation functionals. To address this issue, we combine exact exchange to reduce the nonadditive exchange error with a multireference adiabatic connection (AC) scheme to recover nonadditive correlation. The performance of the improved DMRG-in-DFT embedding is illustrated on two prototypical strongly correlated systems: the dissociation of the H 20 chain and the cleavage of a triple CN bond in propionitrile.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c01930

Authors: Enzo Monino, Daria Drwal, Pavel Beran, Michał Hapka, Libor Veis, Katarzyna Pernal

Institutions: Czech Academy of Sciences, Heyrovsky Institute, Lodz University of Technology, Charles University, University of Warsaw

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500