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From Wave Function Sign Structure to Static Correlation

Odkaz zde: https://doi.org/10.1021/acs.jctc.6c00954

Abstrakt:

We define a variational nodal partition of correlation energy, E_cor = E_sym + E_stat, relative to a mean-field baseline and its single-determinant (SD) node. E_stat 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.