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Long-range-corrected multiconfiguration density functional with the on-top pair density.

Michał Hapka1, Ewa Pastorczak1, Agnieszka Krzemińska1

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|January 22, 2021
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Summary
This summary is machine-generated.

We introduce a new multiconfiguration density functional (lrAC0-postCAS) that accurately models dynamic correlation. This method achieves accuracy comparable to expensive ab initio techniques for chemical property calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Accurate modeling of electron correlation is crucial for predicting molecular properties.
  • Existing density functional approximations often struggle with dynamic correlation effects.

Purpose of the Study:

  • To develop a novel multiconfiguration density functional (lrAC0-postCAS) that combines short-range density functional approximation with long-range correlation correction.
  • To assess the performance of lrAC0-postCAS for calculating dissociation and excitation energies.

Main Methods:

  • The method employs a short-range density functional approximation and a new long-range correction derived from adiabatic connection formalism.
  • It utilizes wavefunctions of the complete active space (CAS) type.
  • The functional incorporates on-top pair density via auxiliary spin densities to mitigate self-interaction and static correlation errors.

Main Results:

  • The non-self-consistent variant, lrAC0-postCAS, was studied.
  • Numerical results for dissociation and excitation energies demonstrate high accuracy.
  • The method achieves accuracy comparable to computationally intensive ab initio methods.

Conclusions:

  • lrAC0-postCAS offers a computationally efficient yet accurate approach for describing dynamic correlation.
  • The developed functional shows promise for accurate predictions in quantum chemistry and materials science.