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A local second-order Møller-Plesset method with localized orbitals: a parallelized efficient electron correlation

Yoshihide Nakao1, Kimihiko Hirao

  • 1Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan. nakao@qmst.mbox.media.kyoto-u.ac.jp

The Journal of Chemical Physics
|July 23, 2004
PubMed
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A new parallelized local second-order Møller-Plesset (MP2) method efficiently calculates correlation energy for large molecules. This approach achieves high accuracy, comparable to conventional methods, while significantly reducing computational cost.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Electronic structure theory

Background:

  • Accurate calculation of electron correlation is crucial for predicting molecular properties.
  • Conventional canonical Møller-Plesset perturbation theory (MP2) is computationally expensive for large systems.

Purpose of the Study:

  • To develop and implement a parallelized local second-order Møller-Plesset (MP2) method.
  • To enable efficient and accurate calculation of correlation energy for large molecules.

Main Methods:

  • Utilized orthogonal localized occupied orbitals and assigned nonorthogonal correlation functions to orbital domains.
  • Employed a distance criterion for domain assignment and subset arrangement of excitations.
  • Estimated correlation energy via partial diagonalization and iterative methods for large-scale linear equations.

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Main Results:

  • Developed a parallelized local MP2 method applicable to molecules with up to 1484 Cartesian basis sets.
  • Demonstrated that orbital domain sizes are independent of molecular size.
  • Achieved 98%-99% of the correlation energy obtained by conventional canonical MP2 methods.

Conclusions:

  • The developed local MP2 method offers a computationally efficient alternative for large molecular systems.
  • The method maintains high accuracy, approaching that of traditional MP2 calculations.
  • This approach significantly reduces the computational burden for electronic structure calculations.