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Self-Consistent Range-Separated Density-Functional Theory with Second-Order Perturbative Correction via the

Szymon Śmiga1, Ireneusz Grabowski1, Mateusz Witkowski1

  • 1Institute of Physics, Faculty of Physics, Astronomy and Informatics , Nicolaus Copernicus University , 87-100 Toruń , Poland.

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|December 10, 2019
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Summary
This summary is machine-generated.

We developed a self-consistent range-separated double-hybrid method (RS-OEP2) for electronic structure calculations. While it offers improved LUMO energies, it requires further refinement for accurate correlation potentials.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Range-separated double-hybrid methods combine long-range Hartree-Fock exchange with short-range density functional theory.
  • Previous methods like RSH+MP2 lacked full self-consistency, potentially limiting accuracy.

Purpose of the Study:

  • To develop and test a fully self-consistent version of the range-separated double-hybrid RSH+MP2 method, named RS-OEP2.
  • To evaluate the performance of RS-OEP2 for atomic and molecular electronic structure properties.

Main Methods:

  • Utilized the optimized-effective-potential (OEP) technique for self-consistency.
  • Employed a local potential incorporating long-range Hartree-Fock and MP2 contributions.
  • Tested on small closed-shell atoms and molecules with a range-separation parameter μ = 0.5 bohr⁻¹.

Main Results:

  • Self-consistency did not improve total energies, ionization potentials, or electron affinities compared to non-self-consistent methods.
  • RS-OEP2 yielded physically meaningful LUMO energies, approximating neutral excitation energies.
  • Local exchange-correlation potentials in RS-OEP2 were reasonable approximations to Kohn-Sham potentials.
  • RS-OEP2 showed significant inaccuracies in correlation potentials and correlated densities.

Conclusions:

  • The self-consistent RS-OEP2 method provides improved LUMO energies and exchange-correlation potentials.
  • Further advancements are necessary to enhance the accuracy of correlation potentials and densities in range-separated double-hybrid methods.