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Tensor factorizations of local second-order Møller-Plesset theory.

Jun Yang1, Yuki Kurashige, Frederick R Manby

  • 1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA. jy459@cornell.edu

The Journal of Chemical Physics
|February 2, 2011
PubMed
Summary

This study introduces novel tensor factorization methods for compact electronic wavefunction representation. These orbital-specific virtual approximations offer improved accuracy and computational efficiency in electronic structure calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Efficient electronic structure methods are crucial for understanding molecular behavior.
  • Tensor representations offer a pathway to compact wavefunction descriptions.
  • Local correlation theories provide approximations for large systems.

Purpose of the Study:

  • To develop a low-complexity tensor representation for doubles amplitudes in local second-order Møller-Plesset perturbation theory.
  • To introduce and evaluate orbital-specific virtual approximations.
  • To compare the new approximations with existing methods like Pulay-Saebø.

Main Methods:

  • General tensor factorization for wavefunction representation.
  • Construction of orbital-specific virtual approximations (direct and full).
  • Application to local second-order Møller-Plesset perturbation theory.

Main Results:

  • The orbital-specific virtual approximations provide a compact representation of doubles amplitudes.
  • These approximations show favorable accuracy and computational times compared to the Pulay-Saebø ansatz.
  • Smooth potential energy curves were obtained for various systems and properties.

Conclusions:

  • Orbital-specific virtual approximations represent a promising advancement in electronic structure calculations.
  • The developed methods offer a balance between accuracy and computational cost.
  • This work contributes to the development of more efficient quantum chemistry tools.