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A New Family of Seniority-Restricted Coupled Cluster Methods.

Rugwed Lokhande1,2, Carlos E V de Moura1,2, Krisztina Zsigmond1,2

  • 1Department of Chemistry, University of Florida, Gainesville, Florida 32603, United States.

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We introduce seniority-restricted coupled cluster (sr-CC) methods for more accurate electronic structure calculations. This approach enhances efficiency and accuracy, especially for strongly correlated systems, by selectively constraining wave functions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • Coupled Cluster (CC) methods are essential for accurate electronic structure calculations.
  • Existing methods like pair CC doubles (pCCD) are limited to seniority-zero wave functions.
  • Strongly correlated systems pose significant challenges for conventional CC methods.

Purpose of the Study:

  • To introduce a novel class of seniority-restricted coupled cluster (sr-CC) methods.
  • To enhance the efficiency and accuracy of electronic structure calculations.
  • To provide a systematic approach for studying strongly correlated systems.

Main Methods:

  • Developed a flexible framework: seniority-restricted coupled cluster (sr-CC).
  • Selectively constrained seniority sectors in the cluster expansion.
  • Benchmarked sr-CCSD(0), sr-CCSDTQ(0), and sr-CCSDT(2)Q(0) on various molecular systems (BeH2, H8, F2).

Main Results:

  • The sr-CC hierarchy demonstrated robustness in strongly correlated regimes.
  • sr-CCSDT(2)Q(0) and sr-CCSDTQ(0) accurately reproduced Full CI energies for H8 and F2 dissociation.
  • Near machine precision was achieved across the full dissociation range for H8 and F2.

Conclusions:

  • Seniority restrictions offer a systematically improvable strategy for CC theory.
  • sr-CC methods extend coupled cluster theory into strongly correlated regimes.
  • This approach provides a unified exponential framework for advanced electronic structure calculations.