From Wave Function Sign Structure to Static Correlation
Abstract
We define a variational nodal partition of correlation energy, Ecor = Esym + Estat, relative to a mean-field baseline and its single-determinant (SD) node. Estat is the component associated with replacing the exact node with the SD one, isolating Fermionic sign-structure correlation. The complement contains dynamic and strong nodeless correlation. Thus, three state-based components naturally emerge, clarifying dynamic, strong, nondynamic, and static correlation. Additionally, previous nodal decompositions and SD fixed-node diffusion Monte Carlo successes and failures become transparent.
Fields of Study & Subjects
Topological Materials and Phenomena
Rare-earth and actinide compounds
Physics of Superconductivity and Magnetism
Publication details
- Journal / source
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Volume
- 22
- Issue
- 14
- Pages
- 7043–7047
- Publication date
- 15 July 2026
- Language
- EN