{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/density-matrix-renormalization-group-approach-1","title":"Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians","arxiv_id":"2411.07325","date":"2024-11-11","proceeding":null,"authors":["Nicholas Bauman","Libor Veis","Karol Kowalski","Jiri Brabec"],"abstract":"The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic interactions, especially for complex chemical processes, requires an accurate treatment of static and dynamic correlation effects, which remains a significant challenge in computational chemistry. This study presents a new approach integrating a Hermitian coupled-cluster-based downfolding technique, incorporating dynamic correlation into active-space Hamiltonians, with the DMRG method. By calculating the ground-state energies of these effective Hamiltonians via DMRG, we achieve a more comprehensive description of electronic structure. We demonstrate the accuracy and efficiency of this combined method for advancing simulations of strongly correlated systems using benchmark calculations on molecular systems, including N$_2$, benzene, and tetramethyleneethane (TME).","url_abs":"https://arxiv.org/abs/2411.07325v1","url_pdf":"https://arxiv.org/pdf/2411.07325v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"density-matrix-renormalization-group-approach-1","repo_url":"https://github.com/exachem/exachem","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}