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Mutual Correlation
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DOI：10.1021/acs.jctc.5c00766.png)
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Abstract
En 中文
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based on the Frobenius norm squared of the two-body reduced density matrix cumulant. Through systematic partitioning of the cumulant norm, mutual correlation quantifies nonadditive correlations among interacting subsystems. To assess the ability of mutual correlation to identify orbital interactions, we performed benchmark studies on model systems, including H10, N2, and p-benzyne, and performed a formal and numerical comparison with orbital mutual information. Maximally correlated orbitals, obtained by maximizing a nonlinear cost function of the mutual correlation, are also considered to identify a basis-independent partitioning of correlation. This study suggests that mutual correlation is a broadly applicable metric, useful in active space selection and the interpretation of electronic states.
Keywords:
mutual correlation
quantum many-body states
reduced density matrix
orbital interactions
active space selection
Journal
IF:
5.5
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1.1W
Citations:
5.4W