ArticleJournal of chemical theory and computation2019
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
- Mixed-PrecisionJournal of chemical theory and computation · 2026Article
- Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.Journal of chemical theory and computation · 2025Article
- Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution.Journal of chemical theory and computation · 2025Article
- Expectation Value-pCCD-Based Methods for Single-Electron Properties.The journal of physical chemistry. A · 2025Article
- Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz.Faraday discussions · 2024Article
- DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUFJournal of chemical theory and computation · 2024Article
- Complete Active Space Iterative Coupled Cluster Theory.The journal of physical chemistry. A · 2024Article
- Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node.Journal of chemical theory and computation · 2024Article
- Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples.Journal of chemical theory and computation · 2024Article
- FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems.Journal of chemical theory and computation · 2022Article
- FCIQMC-Tailored Distinguishable Cluster Approach.Journal of chemical theory and computation · 2020Article
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Authors and funding
11 authors.
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Abstract
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate formal properties of the used method, such as energy size consistency and the equivalence of linked and unlinked formulation. The existing mathematical analysis is here elaborated in a quantum chemical framework. In particular, we highlight the use of what we have defined as a complete active space-external space gap describing the basis splitting between the complete active space and the external part generalizing the concept of a HOMO-LUMO gap. Furthermore, the behavior of the energy error for an optimal basis splitting, i.e., an active space choice minimizing the density matrix renormalization group-tailored coupled-cluster singles doubles error, is discussed. We show numerical investigations on the robustness with respect to the bond dimensions of the single orbital entropy and the mutual information, which are quantities that are used to choose a complete active space. Moreover, the dependence of the ground-state energy error on the complete active space has been analyzed numerically in order to find an optimal split between the complete active space and external space by minimizing the density matrix renormalization group-tailored coupled-cluster error.
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