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Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron

Michael Filatov1, Fang Liu2, Kwang S Kim1

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|December 25, 2016
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The spin-restricted ensemble-referenced Kohn-Sham (REKS) method now treats four electrons in four orbitals, improving descriptions of complex molecular systems. This advancement enhances the study of chemical bond dissociation and organic tetraradicals.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Electronic Structure Theory

Background:

  • The spin-restricted ensemble-referenced Kohn-Sham (REKS) method addresses non-dynamic electron correlation in systems with degenerate electronic configurations.
  • Existing REKS methods are limited to two electrons in two fractionally occupied orbitals.

Purpose of the Study:

  • To extend the REKS methodology to handle systems with four electrons in four fractionally occupied orbitals.
  • To implement and validate the self-consistent REKS(4,4) method.

Main Methods:

  • Development of the REKS(4,4) methodology for simultaneous optimization of orbitals and their fractional occupations.
  • Application of the REKS(4,4) method to molecular systems undergoing simultaneous bond dissociation.
  • Computational study of singlet ground states of organic tetraradicals.

Main Results:

  • Successful self-consistent implementation of the REKS(4,4) method.
  • Accurate description of electronic structures during multiple chemical bond dissociations.
  • Characterization of the electronic properties of complex organic tetraradicals.

Conclusions:

  • The extended REKS(4,4) method provides a robust framework for studying systems with significant multi-configurational character.
  • This advancement enables more accurate theoretical investigations of challenging chemical phenomena and novel molecular species.