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Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think.

Gabriel L S Rodrigues1, Mikael Scott1, Mickael G Delcey2

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This study reveals the necessity of including the imaginary component in multiconfigurational pair-density functional theory (MC-PDFT) calculations. Incorporating this component improves accuracy for describing electronic correlations, especially in challenging molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Multiconfigurational pair-density functional theory (MC-PDFT) offers a cost-effective approach for modeling strong and dynamic electron correlations.
  • Standard spin density functionals are often adapted for MC-PDFT, potentially introducing unphysical imaginary components in spin densities.
  • Current MC-PDFT methods typically discard these imaginary components, limiting their accuracy.

Purpose of the Study:

  • To investigate the physical significance of the imaginary component in translated spin densities within MC-PDFT.
  • To develop and validate a formalism that incorporates the imaginary component for improved electronic structure calculations.
  • To assess the impact of this formalism on describing challenging electronic correlation scenarios.

Main Methods:

  • Developed a formalism to include the nonzero imaginary component of translated spin densities in MC-PDFT.
  • Applied the new formalism to both local density approximation (LDA) and generalized gradient approximation (GGA) functionals.
  • Benchmarked the method using singlet-triplet (ST) gaps of organic diradicals and excited states of organic molecules.

Main Results:

  • The inclusion of the imaginary component is crucial for accurately reproducing physical behavior, particularly for low-spin open-shell systems.
  • The developed MC-PDFT scheme demonstrates improved accuracy compared to existing methods that neglect the imaginary part.
  • Accurate results were achieved even when using minimal active spaces, highlighting the method's efficiency.

Conclusions:

  • The imaginary component of translated spin densities is physically relevant and essential for accurate MC-PDFT calculations.
  • The novel MC-PDFT formalism provides a more robust and accurate description of electronic correlations.
  • This advancement holds promise for more reliable computational chemistry studies, especially for systems with complex electronic structures.