From Wavefunction Sign Structure to Static Correlation

Abstract

Static correlation, the breakdown of mean-field theory in correlated many-fermion systems, can be reframed as a quantitative gauge of the fermion-sign problem. The variational energy gap between correlated wavefunctions constrained by mean-field and exact Dirichlet nodes defines a nodal penalty driven by their topological differences. Method-agnostic and dictated solely by the sign structure of the wavefunction, this penalty measures the intrinsic complexity of fermionic correlations. This framework unifies orbital and real-space views and opens a general route toward a rigorous, method-independent decomposition of electron correlation, guiding topology-aware approaches and future node-centric strategies.