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Separated-pair approximation and separated-pair pair-density functional theory.

Samuel O Odoh1, Giovanni Li Manni1,2, Rebecca K Carlson1

  • 1Department of Chemistry , Chemical Theory Center , Supercomputing Institute , University of Minnesota , 207 Pleasant Street SE , Minneapolis , MN 55455-0431 , USA . Email: gagliardi@umn.edu ;

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Summary
This summary is machine-generated.

This study introduces Separated Pair-Density Functional Theory (SP-PDFT), a computationally efficient method that maintains accuracy for electronic structure calculations. SP-PDFT offers a cost-effective alternative to traditional methods for complex molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Multi-configuration self-consistent-field (MC-SCF) methods are essential for accurate electronic wave function representation.
  • Density Functional Theory (DFT) efficiently includes dynamic correlation energy.
  • Combining MC-SCF with DFT (MC-PDFT) offers a powerful approach, but often relies on computationally expensive complete active space (CASSCF) references.

Purpose of the Study:

  • To investigate the accuracy of MC-PDFT using a less complete, computationally tractable reference wave function: the Separated Pair (SP) approximation.
  • To introduce and define the SP approximation within the framework of Generalized Active Space SCF (GASSCF).
  • To evaluate the performance of the resulting SP-PDFT method for predicting molecular properties.

Main Methods:

  • Developed and implemented Multi-Configuration Pair-Density Functional Theory (MC-PDFT) using the Separated Pair (SP) approximation for the reference wave function, termed SP-PDFT.
  • The SP approximation restricts orbitals within any GAS subspace to a maximum of two and excludes inter-subspace excitations.
  • Calculated electronic kinetic and Coulomb energies, density, its gradient, on-top pair density, and its gradient from the SP wave function.
  • Determined electronic energy using an on-top density functional of the density and pair density quantities.

Main Results:

  • SP-PDFT accurately predicts structural properties and bond dissociation energies for diatomic and triatomic molecules.
  • The method reproduces the accuracy of full MC-PDFT (based on CASSCF) for C-H bond dissociation energies, reaction barriers, and open-shell singlet properties.
  • SP-PDFT achieves these results at a significantly reduced computational cost compared to CASSCF-based MC-PDFT and CASPT2.

Conclusions:

  • SP-PDFT offers a computationally efficient and accurate alternative for electronic structure calculations, especially for large systems.
  • The SP approximation provides a viable and cost-effective reference wave function for MC-PDFT.
  • This method holds promise for treating complex molecular systems where traditional high-level methods are computationally prohibitive.