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Screened hybrid density functionals applied to solids.

J Paier1, M Marsman, K Hummer

  • 1Institut für Materialphysik, Universität Wien and Center for Computational Material Science, Sensengasse 8, A-1090, Wien, Austria. joachim.paier@univie.ac.at

The Journal of Chemical Physics
|May 6, 2006
PubMed
Summary
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Hybrid Fock exchange/density functional theory (DFT) functionals improve solid-state property predictions. The HSE03 functional offers advantages for periodic systems, though performance varies, especially for metallic materials.

Area of Science:

  • Computational chemistry
  • Solid-state physics
  • Materials science

Background:

  • Hybrid Fock exchange/density functional theory (DFT) functionals excel for molecular properties.
  • The long-range Fock exchange in periodic systems poses computational challenges, particularly for metallic materials requiring dense Brillouin zone sampling.

Purpose of the Study:

  • To evaluate the performance of the HSE03 hybrid functional for periodic systems.
  • To compare HSE03 with PBE0 and standard gradient-corrected functionals for solid-state properties.
  • To assess the impact of HSE03 on plane wave-based reciprocal space methods.

Main Methods:

  • Implementation and application of the HSE03 hybrid functional.
  • Calculation of lattice parameters, bulk moduli, heats of formation, and band gaps for archetypal solid-state systems.

Related Experiment Videos

  • Comparison with PBE0 and gradient-corrected functionals.

    • Main Results:

    • Hybrid functionals, including HSE03, often enhance the description of solid-state properties.
    • HSE03 shows advantages for reciprocal space methods in periodic systems.
    • Performance can be suboptimal for metallic systems, with overestimation of bandwidth and exchange splitting.

    Conclusions:

    • Hybrid functionals offer improvements for many solid-state properties but require further development for metallic systems.
    • HSE03 presents a viable approach for periodic systems, particularly those utilizing plane wave basis sets.
    • Careful consideration of functional choice is necessary, especially for metallic materials, to avoid significant overestimations.