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Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction.

Gábor I Csonka1, Oleg A Vydrov, Gustavo E Scuseria

  • 1Department of Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.

The Journal of Chemical Physics
|July 7, 2007
PubMed
Summary
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Researchers modified the Perdew-Burke-Ernzerhof (PBE) approximation by reducing its gradient dependence. This tuning shows potential for improving solid-state calculations and surface energies, while PBE remains optimal for atoms and molecules.

Area of Science:

  • Computational Chemistry
  • Condensed Matter Physics
  • Quantum Mechanics

Background:

  • The Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation is a key tool for calculating electronic structure.
  • PBE has two nonempirical constructions based on universal exact constraints for hole density and energy.
  • Understanding gradient dependence is crucial for refining density functional approximations.

Purpose of the Study:

  • To investigate the effect of diminishing gradient dependence in the PBE functional.
  • To explore the role of the Perdew-Wang 1991 construction in PBE development.
  • To assess the applicability of modified PBE functionals for different material types (atoms, molecules, solids).

Main Methods:

  • Adjusting free parameters within the exchange and correlation parts of the PBE functional.

Related Experiment Videos

  • Maintaining satisfaction of universal exact constraints while reducing gradient dependence.
  • Comparing the performance of diminished PBE variants with the original PBE and local spin density approximation (LSDA).

    • Main Results:

    • Diminishing PBE's gradient dependence approaches the local spin density approximation (LSDA) while satisfying exact constraints.
    • The undiminished PBE is optimal for atoms and molecules.
    • A diminished PBE shows promise for improving solid surface energies and could be useful for solid-state calculations.

    Conclusions:

    • The gradient dependence in PBE and related functionals functions similarly to a scaled self-interaction correction to LSDA.
    • A modified PBE with reduced gradient dependence could offer advantages for solid-state applications.
    • Strongly diminished PBE combined with scaled self-interaction correction performs well for atoms and molecules.