ArticleThe journal of physical chemistry letters2025
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy.
Article in The journal of physical chemistry letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- The Different Levels of Quantum: A Methodological-Philosophical Portrait of Computational Quantum Chemistry.ACS physical chemistry Au · 2026Review
- Improving coupled cluster theory for strongly correlated molecules with Kohn-Sham density encoding.Nature communications · 2026Article
- Toward an Affordable Density-Based Measure for the Quality of a Coupled Cluster Calculation.The journal of physical chemistry. A · 2026Article
- Uncertainty Quantification forChemical reviews · 2026Review
- Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution.Journal of chemical theory and computation · 2025Article
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Authors and funding
7 authors.
Funding
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Abstract
The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of "how difficult the problem is" (like the well-known
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