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M06-SX screened-exchange density functional for chemistry and solid-state physics.

Ying Wang1,2, Pragya Verma3,4,5,6, Lujia Zhang2,7

  • 1The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha 410006, China.

Proceedings of the National Academy of Sciences of the United States of America
|January 19, 2020
PubMed
Summary

A new screened-exchange hybrid functional, M06-SX, offers accurate predictions for molecular and solid-state systems. It achieves lower errors in atomic and molecular energies and lattice constants compared to other screened functionals.

Keywords:
Kohn–Sham density functional theoryband gapcondensed-matter theorylattice constantsmolecular energetics

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Screened-exchange hybrid density functionals are valuable for solid-state systems.
  • They offer a balance of hybrid functional accuracy and computational efficiency.
  • Attenuating long-range Hartree-Fock exchange is key to their performance.

Purpose of the Study:

  • To introduce and evaluate a new screened-exchange hybrid functional, M06-SX.
  • To assess M06-SX performance across diverse chemical and physical databases.
  • To compare M06-SX against existing screened-exchange hybrid functionals.

Main Methods:

  • Developed M06-SX by combining the revM06-L functional with short-range Hartree-Fock exchange.
  • Tested M06-SX on the Minnesota Database 2019 (418 atomic and molecular energies - AME418).
  • Evaluated M06-SX on the LC18 lattice constants database and other relevant datasets.

Main Results:

  • M06-SX achieved a mean unsigned error (MUE) of 2.85 kcal/mol for AME418, outperforming five other screened functionals.
  • Excellent performance was observed for semiconductor band gaps, dissociation energies, noncovalent interactions, and barrier heights.
  • M06-SX yielded a low MUE of 0.034 Å for the LC18 lattice constants database.

Conclusions:

  • M06-SX demonstrates superior accuracy and efficiency for both molecular and solid-state applications.
  • The functional is well-suited for diverse computational chemistry and physics problems.
  • M06-SX represents a significant advancement in screened-exchange hybrid functional development.