ArticleThe journal of physical chemistry letters2023
Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.Journal of chemical theory and computation · 2026Article
- DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges.Journal of chemical theory and computation · 2026Article
- Variational Quantum Eigensolver Boosted by Adiabatic Connection.The journal of physical chemistry. A · 2024Article
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Authors and funding
4 authors.
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Abstract
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on larger molecules is, however, limited by its own computational scaling as well as demands of methods for treatment of the missing dynamical electron correlation. In this work, we present the first step in the direction of combining DMRG with density functional theory (DFT), one of the most employed quantum chemical methods with favorable scaling, by means of the projection-based wave function (WF)-in-DFT embedding. On two proof-of-concept but important molecular examples, we demonstrate that the developed DMRG-in-DFT approach provides a very accurate description of molecules with a strongly correlated fragment.
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