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Unbiased auxiliary basis sets for accurate two-electron integral approximations.

Francesco Aquilante1, Roland Lindh, Thomas Bondo Pedersen

  • 1Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden. francesco.aquilante@teokem.lu.se

The Journal of Chemical Physics
|September 25, 2007
PubMed
Summary

We introduce atomic Cholesky decomposition (CD) to create auxiliary basis sets for density fitting. This method is versatile, accurate, and controllable for quantum chemical calculations.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Density fitting is a common approximation in quantum chemistry to reduce computational cost.
  • Auxiliary basis sets are crucial for the efficiency of density fitting methods.
  • Existing methods for generating auxiliary basis sets can be computationally expensive or method-dependent.

Purpose of the Study:

  • To develop a novel and general technique for generating auxiliary basis sets.
  • To improve the efficiency and robustness of density fitting approximations.
  • To provide a controllable accuracy for auxiliary basis sets.

Main Methods:

  • Cholesky decomposition (CD) of the atomic two-electron integral matrix.
  • On-the-fly calculation of the atomic CD (aCD) auxiliary basis set.
  • Parameter-controlled accuracy adjustment.

Main Results:

  • The proposed aCD method provides a robust and general approach for auxiliary basis set generation.
  • The aCD auxiliary basis sets are independent of specific quantum chemical methods.
  • The accuracy of the aCD basis sets can be tuned using a single parameter.

Conclusions:

  • Atomic Cholesky decomposition is an effective technique for generating auxiliary basis sets for density fitting.
  • The aCD method offers a flexible and accurate alternative to existing approaches.
  • This technique has the potential to enhance the performance of various quantum chemical calculations.