Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Coupled-cluster theory in a projected atomic orbital basis.

Ove Christiansen1, Pekka Manninen, Poul Jorgensen

  • 1Center for Theoretical Chemistry, Department of Chemistry, Langelandsgade 140, DK-8000 Aarhus C, Denmark. ove@chem.au.dk

The Journal of Chemical Physics
|March 4, 2006
PubMed
Summary

This study introduces a biorthogonal formulation for coupled-cluster (CC) theory using projected atomic orbitals (PAOs). This approach simplifies calculations and offers potential for reduced computational cost in quantum chemistry.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Forty Years of Response Function Theory.

The journal of physical chemistry. A·2026
Same author

Fault-Tolerant Quantum Computations of Vibrational Wave Functions.

Journal of chemical theory and computation·2025
Same author

Recursive Linear Tensor Expansion with Natural Occupation Analysis.

Journal of chemical theory and computation·2025
Same author

A Subsystem Perspective on Vibrational Coupled Cluster Response Theory.

The journal of physical chemistry. A·2025
Same author

Local Bond-Stretch Coordinates for Anharmonic Vibrational Computations.

The journal of physical chemistry. A·2025
Same author

Unitary vibrational coupled cluster: General theory and implementation.

The Journal of chemical physics·2025

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) theory is a powerful method for accurate electronic structure calculations.
  • Projected atomic orbital (PAO) basis sets can offer advantages in computational efficiency.
  • Integrating PAOs into CC theory requires careful theoretical formulation.

Purpose of the Study:

  • To develop a biorthogonal formulation of coupled-cluster (CC) theory utilizing a redundant projected atomic orbital (PAO) basis.
  • To simplify the mathematical expressions within CC theory by absorbing projector information into integrals.
  • To explore the potential for reducing computational cost through this new formulation.

Main Methods:

  • Derivation of explicit coupled-cluster singles and doubles (CCSD) equations in the PAO basis.

Related Experiment Videos

  • Reformulation of standard CC equations using PAO-specific transformation matrices.
  • Analysis of numerical case studies to examine dependencies on atomic center proximity and count.

    • Main Results:

    • The biorthogonal PAO CC formulation yields equations structurally identical to standard CC equations.
    • Projector information is effectively incorporated into the integrals, simplifying the formulation.
    • Numerical studies demonstrate the dependence of key CC quantities on interatomic distances and the number of atomic centers.

    Conclusions:

    • The biorthogonal PAO CC approach provides a simplified and potentially more efficient framework for electronic structure calculations.
    • This reformulation opens avenues for parameter reduction and decreased computational expense in CC methods.
    • The method is suitable for studying the impact of system size and atomic arrangement on electronic correlation.