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Improved hybrid functional for solids: the HSEsol functional.

Laurids Schimka1, Judith Harl, Georg Kresse

  • 1University of Vienna, Faculty of Physics, and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria. laurids.schimka@univie.ac.at

The Journal of Chemical Physics
|January 19, 2011
PubMed
Summary
This summary is machine-generated.

We developed HSEsol, a new hybrid functional for accurate solid-state properties. It improves on PBEsol for solids but shows slightly decreased accuracy for molecular atomization energies.

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Area of Science:

  • Solid-state physics and chemistry
  • Computational materials science
  • Quantum chemistry

Background:

  • Accurate prediction of material properties is crucial for scientific advancement.
  • Existing density functionals have limitations in describing solids and molecules.
  • PBEsol offers improvements for solids but requires further refinement.

Purpose of the Study:

  • Introduce the novel hybrid functional HSEsol.
  • Evaluate its performance for predicting equilibrium properties of solids and surfaces.
  • Assess its accuracy for molecular systems.

Main Methods:

  • Development of the HSEsol hybrid functional, based on PBEsol.
  • Calculation of lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems.
  • Ab initio phonon calculations for anharmonic expansion corrections.

Main Results:

  • HSEsol demonstrates significant improvements in lattice constants and atomization energies for solids compared to HSE.
  • Atomization energies for molecules are slightly less accurate with HSEsol than with HSE.
  • Zero-point anharmonic expansion corrections were successfully evaluated.

Conclusions:

  • HSEsol provides a robust tool for accurate solid-state property prediction.
  • The functional offers a balance between solid and molecular property accuracy.
  • Anharmonic corrections enhance the predictive power for lattice constants and bulk moduli.