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Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation.

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  • 1Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland.

Molecules (Basel, Switzerland)
|November 11, 2020
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Summary

Double-hybrid density functionals (DHDFs) accurately describe long-range interactions in solids. PWRB95 and ωB97X-2 functionals show excellent performance, though PWRB95 has grid-dependent numerical issues.

Keywords:
benchmark, wave-function correlation methoddensity functional theorydouble-hybrid functionals

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Area of Science:

  • Computational chemistry
  • Materials science
  • Solid-state physics

Background:

  • Intermolecular interactions are crucial in catalysis, biochemistry, and pharmacy.
  • Double-hybrid density functionals (DHDFs) merge short-range density functional theory with long-range wave-function methods.
  • Limited benchmark studies exist for DHDFs in condensed phases.

Purpose of the Study:

  • To evaluate the performance of selected DHDFs for cohesive energies in solids.
  • To assess DHDF accuracy for dispersion-dominated crystal structures.
  • To investigate numerical stability and basis set effects.

Main Methods:

  • Implementation of DHDFs using Gaussian and plane wave formalisms.
  • Calculation of cohesive energies for four representative crystal structures.
  • Analysis of basis set superposition error (BSSE) and supercell convergence.

Main Results:

  • PWRB95 and ωB97X-2 functionals demonstrated excellent performance for long-range interactions in solids.
  • Identified grid-dependent numerical instabilities with the PWRB95 functional.
  • Discussed BSSE and convergence behavior for large basis sets.

Conclusions:

  • DHDFs offer a promising approach for modeling solids with significant dispersion interactions.
  • PWRB95 and ωB97X-2 are suitable candidates for such studies, with caveats regarding numerical precision.
  • Further investigation into numerical stability and basis set choices is warranted.