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Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected

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Accurately evaluating dispersion interactions is crucial. Pairwise corrections applied to various density functionals provide satisfactory accuracy for weakly bound systems, molecular complexes, and solids.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate calculation of dispersion interactions is vital for modeling molecular and material properties.
  • Existing methods like semiempirical meta-generalized-gradient-approximation (meta-GGA) functionals and pairwise corrections have varying degrees of success.
  • The Tkatchenko-Scheffler (TS) method is a prominent approach for incorporating dispersion corrections.

Purpose of the Study:

  • To comparatively assess the accuracy of interatomic pairwise corrections versus semiempirical meta-GGA functionals for dispersion interactions.
  • To evaluate the performance of different density functionals (local, hybrid, meta-GGA) with and without TS corrections.
  • To benchmark these methods against established datasets and systems, including the S22 set, NiPc dimer, and hexagonal boron nitride.

Main Methods:

  • Employing conventional (semi)local and (screened-)hybrid functionals.
  • Utilizing semiempirical meta-GGA functionals (M06 family) with and without Tkatchenko-Scheffler (TS) pairwise corrections.
  • Testing against the S22 database, a NiPc dimer, and hexagonal boron nitride.

Main Results:

  • Semiempirical M06 functionals partially capture nonlocal correlation but miss long-range contributions.
  • Pairwise interatomic corrections, when applied to semilocal, hybrid, or M06 functionals, yield satisfactory accuracy.
  • Screened-hybrid functionals like Heyd-Scuseria-Ernzerhof (HSE) effectively reduce self-interaction errors and are suitable for dispersion corrections.

Conclusions:

  • Interatomic pairwise corrections offer a robust and accurate approach for describing dispersion interactions across various systems.
  • The combination of screened-hybrid functionals with pairwise corrections presents a promising strategy for accurate electronic structure calculations.
  • This work provides valuable insights for selecting appropriate computational methods for studying weakly bound systems and materials.