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Multireference spin-adapted variant of density functional theory.

Yuriy G Khait1, Mark R Hoffmann

  • 1Chemistry Department, University of North Dakota, Grand Forks, North Dakota 58202-9024, USA.

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary
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A novel Kohn-Sham formalism addresses molecular electronic states using spin-adapted methods, resolving the spin-symmetry dilemma. This approach enables accurate calculations for complex systems with multiple open shells.

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Standard spin-density functional theory faces challenges with spin symmetry.
  • Accurate calculation of molecular electronic states requires robust theoretical frameworks.

Purpose of the Study:

  • Develop a new Kohn-Sham formalism for studying molecular electronic states.
  • Overcome limitations of existing methods in handling spin symmetry.

Main Methods:

  • Introduced a formalism using spin-conserving operators and spin-invariant density matrices.
  • Employed weighted sums of reference configurations to represent electronic densities.
  • Utilized degeneracy of noninteracting energies as a stationary condition for energy minimization.

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Main Results:

  • The new method is fully spin-adapted, solving the spin-symmetry dilemma.
  • It accommodates arbitrary reference configurations and multiple open shells.
  • Weights of configurations and Kohn-Sham orbitals can be determined through energy minimization.

Conclusions:

  • The developed theory offers a multiconfiguration self-consistent field-like approach within density functional theory.
  • This formalism provides a more accurate and versatile tool for electronic structure calculations.
  • It advances the study of molecular electronic states with specific symmetries.