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Explicitly correlated second-order perturbation theory using density fitting and local approximations.

Hans-Joachim Werner1, Frederick R Manby

  • 1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany. werner@theochem.uni-stuttgart.de

The Journal of Chemical Physics
|February 14, 2006
PubMed
Summary

This study introduces a novel computational method combining local methods, density fitting, and explicit correlation to accurately calculate electronic structure energies for large systems, overcoming common computational challenges.

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Area of Science:

  • Computational chemistry
  • Electronic structure theory

Background:

  • Electronic structure calculations face challenges with computational cost scaling concerning system and basis set size.
  • Slow convergence of correlation energies in orbital basis sets further complicates accurate calculations.

Purpose of the Study:

  • To develop a low-order scaling computational method for accurate MP2 (second-order Møller–Plesset perturbation theory) energy calculations.
  • To combine local methods, density fitting, and explicit correlation to address computational bottlenecks.

Main Methods:

  • Integration of local approximations, density fitting, and explicit correlation (R12 treatment).
  • Analysis of errors introduced by local approximations in the R12 method.
  • Testing weak pair and local resolution of the identity approximations.

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Main Results:

  • A novel method achieving low-order scaling for accurate MP2 energies in large systems.
  • Quantification of errors from local approximations in R12 calculations across 16 chemical reactions.
  • Validation on molecules up to 49 atoms, 100+ correlated electrons, and 1000+ basis functions.

Conclusions:

  • The combined approach effectively reduces computational scaling while maintaining accuracy for large electronic structure problems.
  • The method provides a viable path towards accurate correlated electronic structure calculations for complex molecular systems.