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Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems.

José Aarón Rodríguez-Jiménez1, Abel Carreras1, David Casanova1

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This study reveals limitations of wave function theory combined with density functional theory (WFT-DFT) for open-shell systems. Incorporating spin polarization effects significantly improves the description of these challenging electronic structures.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Electronic structure theory

Background:

  • Combining multiconfigurational wave functions and density functional theory (DFT) aims to leverage the strengths of both approaches.
  • Wave Function Theory (WFT) combined with DFT (WFT-srDFT) often uses range separation, with DFT handling short-range interactions and WFT handling long-range ones.

Purpose of the Study:

  • To uncover the limitations of WFT-srDFT in characterizing open-shell systems.
  • To introduce and test strategies for accounting for spin polarization in WFT-srDFT.

Main Methods:

  • Investigated the impact of spin polarization on short-range DFT exchange energy.
  • Developed methods using spin-polarized electron density and short-range exact exchange.
  • Tested approaches on H2 dissociation, triplet atom/diradical energy gaps, and Ga2 low-lying states.

Main Results:

  • Spin polarization significantly affects short-range DFT exchange energy, crucial for open-shell systems.
  • The proposed spin-polarized WFT-srDFT methods improve the description of open-shell systems.
  • Combining short-range DFT correlation with full-range WFT shows promise for open-shell molecules.

Conclusions:

  • WFT-srDFT methods require explicit treatment of spin polarization for accurate open-shell system characterization.
  • The developed spin-polarized approaches enhance the performance of WFT and WFT-srDFT.
  • Short-range DFT correlation with full-range WFT offers a promising avenue for studying open-shell molecules.