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Random-phase-approximation-based correlation energy functionals: benchmark results for atoms.

Hong Jiang1, Eberhard Engel

  • 1Center for Scientific Computing, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Strasse 1, D-60438 Frankfurt/Main, Germany. jiang@fhi-berlin.mpg.de

The Journal of Chemical Physics
|November 21, 2007
PubMed
Summary
This summary is machine-generated.

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The random phase approximation (RPA) in density functional theory shows promise but overestimates correlation. Extensions to RPA, particularly those including local density approximation or partial resummation, yield superior results for atomic energies and ionization potentials.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density functional theory (DFT) approximations like LDA and GGAs struggle with dispersion forces.
  • The random phase approximation (RPA) offers a potential solution by incorporating electron correlation.
  • Initial RPA calculations overestimate correlation effects, similar to second-order perturbation expansions.

Purpose of the Study:

  • To investigate extensions of the random phase approximation (RPA) for improved accuracy in DFT.
  • To evaluate the performance of these extended RPA functionals for atomic systems.
  • To provide benchmark data for future development of correlation energy functionals.

Main Methods:

  • Formulation of RPA using Kohn-Sham orbitals and eigenvalues.

Related Experiment Videos

  • Development and application of three RPA extensions: (a) augmentation with local density approximation, (b) combination with second-order exchange, (c) combination with partial resummation.
  • Ensuring highly converged numerical data for accuracy.

    • Main Results:

    • Extensions (a) and (c) significantly improve ground state and correlation energies compared to unmodified RPA.
    • Ionization potentials for closed subshell atoms are also superior with extensions (a) and (c).
    • The developed numerical techniques, especially for frequency integration, are applicable to complex systems.

    Conclusions:

    • Augmenting RPA with local density approximation or partial resummation offers a clear improvement over unmodified RPA for atomic calculations.
    • These enhanced RPA functionals provide more accurate correlation energies and ionization potentials.
    • The study provides reliable benchmark data and useful numerical methods for advanced DFT applications.