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Related Experiment Videos

Extensive generalization of renormalized coupled-cluster methods.

Karol Kowalski1, Piotr Piecuch

  • 1William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. karol.kowalski@pnl.gov

The Journal of Chemical Physics
|March 4, 2005
PubMed
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New locally renormalized coupled-cluster methods improve accuracy for chemical bond breaking. These locally renormalized (LR) coupled-cluster (CC) methods ensure rigorous size extensivity, crucial for large systems.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Standard coupled-cluster (CC) methods like CCSD(T) and CCSD(TQ) fail at large internuclear separations.
  • Completely renormalized (CR) CC methods (CR-CCSD(T), CR-CCSD(TQ)) address these failures but lack rigorous size extensivity.
  • Size extensivity is critical for accurate calculations of large systems and van der Waals molecules.

Purpose of the Study:

  • To develop improved CR-CC approximations that are rigorously size extensive.
  • To maintain the effectiveness and ease of use of existing CR-CC methods.
  • To enhance calculations of potential energy surfaces for large, complex molecular systems.

Main Methods:

  • Introduction of locally renormalized (LR) CCSD(T) and CCSD(TQ) approximations.

Related Experiment Videos

  • Derivation of a new energy expression based on generalized moments of CC equations (numerator-denominator-connected MMCC expansion).
  • LR-CC methods achieve rigorous size extensivity when orbitals are localized on noninteracting fragments.

    • Main Results:

    • Demonstration of rigorous size extensivity for LR-CCSD(T) and LR-CCSD(TQ) methods.
    • Numerical validation using dimers of stretched HF and LiH molecules.
    • Successful application to bond-breaking processes in HF and H2O molecules.

    Conclusions:

    • The proposed LR-CC methods offer a rigorously size-extensive alternative to existing CR-CC approaches.
    • These methods retain the accuracy of CR-CC methods in describing bond breaking.
    • LR-CC methods are well-suited for large-scale quantum chemical calculations, particularly for potential energy surfaces.