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Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations.

Cairedine Kalai1, Bastien Mussard2, Julien Toulouse1

  • 1Laboratoire de Chimie Théorique (LCT), Sorbonne Université and CNRS, F-75005 Paris, France.

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Summary

New range-separated double-hybrid (RSDH) schemes improve accuracy by incorporating short-range electron interactions. These methods offer a minimal empiricism approach for enhanced chemical calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Accurate prediction of molecular properties is crucial in chemistry.
  • Existing double-hybrid methods offer varying degrees of accuracy and computational cost.

Purpose of the Study:

  • To develop and evaluate novel range-separated double-hybrid (RSDH) schemes.
  • To assess the impact of incorporating short-range electron-electron interactions into wave-function calculations within RSDH frameworks.

Main Methods:

  • Construction of RSDH schemes combining coupled-cluster or random-phase approximations (RPAs) with density functional theory.
  • Utilizing a two-parameter Coulomb-attenuating-method-like decomposition of electron-electron interactions.
  • Testing the schemes on atomization energies, reaction barrier heights, and intermolecular interactions, including the benzene dimer.

Main Results:

  • The addition of short-range electron-electron interaction to the wave-function component proved beneficial for RSDH schemes using RPA with exchange terms.
  • The developed RSDH scheme with RPA demonstrated comparable accuracy to second-order Møller-Plesset perturbation theory for small molecules.
  • The new scheme showed improved accuracy for the benzene dimer in a stacked configuration.

Conclusions:

  • The developed RSDH scheme employing RPA represents a promising advancement in double-hybrid methods.
  • This approach offers a new tool with minimal empiricism for general chemical applications.
  • The findings suggest potential for improved accuracy in complex molecular interaction studies.