Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
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arXiv
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| Format: | Preprint |
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2026
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| author | Upadhyay, Shiv Shayit, Agam Zhang, Tianyuan Yuwono, Stephen H. DePrince III, A. Eugene Li, Xiaosong |
| author_facet | Upadhyay, Shiv Shayit, Agam Zhang, Tianyuan Yuwono, Stephen H. DePrince III, A. Eugene Li, Xiaosong |
| contents | Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration interaction (CI) references. Recent algorithmic advances in the CI framework, enabled by the small-tensor-product (STP) decomposition approach, have dramatically extended the tractable size of the configuration space, making numerically exact CI calculations feasible in large active spaces previously beyond reach. In this work, we employ the recently developed STP-CI framework to perform large-scale numerically exact CI calculations and directly benchmark relativistic coupled cluster and density matrix renormalization group methods. Definitive benchmarking of approximate relativistic electronic structure methods is ensured through the application of the gap theorem, which provides rigorous error bounds on the CI reference and establishes a controlled standard for assessing accuracy, variationality, and convergence. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_02144 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space Upadhyay, Shiv Shayit, Agam Zhang, Tianyuan Yuwono, Stephen H. DePrince III, A. Eugene Li, Xiaosong Chemical Physics Computational Physics Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration interaction (CI) references. Recent algorithmic advances in the CI framework, enabled by the small-tensor-product (STP) decomposition approach, have dramatically extended the tractable size of the configuration space, making numerically exact CI calculations feasible in large active spaces previously beyond reach. In this work, we employ the recently developed STP-CI framework to perform large-scale numerically exact CI calculations and directly benchmark relativistic coupled cluster and density matrix renormalization group methods. Definitive benchmarking of approximate relativistic electronic structure methods is ensured through the application of the gap theorem, which provides rigorous error bounds on the CI reference and establishes a controlled standard for assessing accuracy, variationality, and convergence. |
| title | Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2604.02144 |