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Optimized effective potentials in finite basis sets.

Tim Heaton-Burgess1, Felipe A Bulat, Weitao Yang

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

Physical Review Letters
|August 7, 2007
PubMed
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The finite basis optimized effective potential (OEP) method is an ill-posed problem. A new regularized functional ensures balanced basis sets for accurate OEP and energy calculations in density functional theory.

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Density Functional Theory

Background:

  • The optimized effective potential (OEP) method is crucial for accurate electronic structure calculations.
  • Finite basis set approximations in OEP can lead to ill-posed problems and nonphysical potentials.

Purpose of the Study:

  • To analyze the ill-posed nature of the finite basis OEP method.
  • To develop a robust approach for obtaining reliable OEP and energy values.
  • To establish criteria for suitable basis sets in OEP calculations.

Main Methods:

  • Examination of the finite basis optimized effective potential (OEP) method as an ill-posed problem.
  • Introduction of a modified functional with a regularizing smoothness measure.
  • Development of conditions for balanced basis sets.

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Main Results:

  • Nonphysical potentials arise from unbalanced basis sets in the finite basis OEP method.
  • The modified functional regularizes the OEP problem.
  • A method is provided to determine the most appropriate OEP and energy from any finite basis set.

Conclusions:

  • The ill-posedness of the finite basis OEP method is controllable.
  • A regularized approach ensures the use of balanced basis sets for accurate results.
  • This work offers a practical solution for reliable OEP and energy determination.