Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding
Abdulrahman Y Zamani, Barbaro Zulueta, Andrew M Ricciuti, John A Keith, Kay Carter-Fenk · 2026
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Description
Abdulrahman Y Zamani and co-authors published a research paper in 2026 on why a hybrid recipe improves quantum chemistry's gold-standard method for stubborn molecules. Coupled cluster theory usually starts from a simple reference state and fails for strongly correlated systems like metal dimers. Starting instead from a density-functional reference somehow fixes much of that, and the team pinpoints why.
The gain comes from the one-particle density baked into the equations, not from the orbitals themselves, overturning the usual assumption. With the right reference, the method nails even the chromium dimer's full energy curve, a notorious failure case. A cheap density-based diagnostic flags when strong correlation is present, guiding reference choice for chemists and machine learning builders alike.
Catalog record
| CREATOR | Abdulrahman Y Zamani, Barbaro Zulueta, Andrew M Ricciuti, John A Keith, Kay Carter-Fenk |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 37 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |