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Domain Separation in Density Functional Theory.

Martín A Mosquera1, Leighton O Jones1, Carlos H Borca2

  • 1Department of Chemistry , Northwestern University , 2145 Sheridan Road , Evanston , Illinois 60208 , United States.

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|May 11, 2019
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Summary
This summary is machine-generated.

This study introduces a new density functional theory (DFT) method by combining local and nonlocal potentials. This approach enhances the description of strongly correlated molecules and accelerates electronic property computations.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Density Functional Theory (DFT) and hybrid functionals are widely used for electronic structure calculations.
  • Conventional hybrid functionals have limitations, especially for systems requiring more than a single electronic reference.
  • Strongly correlated systems pose challenges for standard DFT methods.

Purpose of the Study:

  • To develop a novel formalism for density functionals by combining local and nonlocal potentials.
  • To address limitations of conventional hybrid functionals in describing strongly correlated electronic systems.
  • To offer a framework for integrating different quantum mechanical theories.

Main Methods:

  • Formalization of local and nonlocal potential combinations within the constrained-search Levy formalism.
  • Domain decomposition of differential volume elements in the electronic repulsion operator.
  • Integration of DFT with correlated wave function theory and Hartree-Fock methods.
  • Application to single- and multideterminantal methods.

Main Results:

  • Demonstrated a formalism for developing nontraditional density functionals.
  • Enabled the combination of DFT, wave function theory, and Hartree-Fock.
  • Showed potential for accelerated computation of electronic properties.
  • Facilitated explicit inclusion of correlation effects at the wave function level.
  • Successfully applied to model the electronic structure of methane and ethylene molecules.

Conclusions:

  • The proposed domain decomposition formalism offers a versatile route for constructing advanced density functionals.
  • This approach enhances the treatment of strongly correlated regions in molecules.
  • The methodology allows for a hybrid treatment combining different quantum chemical theories for improved accuracy and efficiency.