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Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential

Szymon Śmiga1,2,3, Fabio Della Sala1,3, Adam Buksztel2

  • 1Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), via Arnesano, Lecce, 73100.

Journal of Computational Chemistry
|July 1, 2016
PubMed
Summary
This summary is machine-generated.

Advanced optimized effective potential (OEP) methods accurately predict the highest occupied molecular orbital (HOMO) energy, matching negative ionization potentials. The scaled-opposite-spin OEP functional shows particular promise for this crucial property in density functional theory calculations.

Keywords:
ionization potentialoptimized effective potential methodspin component scaled method

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Kohn-Sham (KS) density functional theory (DFT) aims for exact equality between the highest occupied molecular orbital (HOMO) energy and the negative ionization potential.
  • Standard semilocal functionals often fail to achieve this exact HOMO-DFT relationship.
  • Orbital-dependent functionals within the optimized effective potential (OEP) approach offer a promising alternative for accurate electronic structure calculations.

Purpose of the Study:

  • To investigate the performance of advanced OEP methods in accurately predicting the HOMO energy.
  • To evaluate the effectiveness of the scaled-opposite-spin OEP functional for electronic structure calculations.
  • To analyze the impact of the HOMO condition on the accuracy of calculated HOMO energies.

Main Methods:

  • Application of advanced optimized effective potential (OEP) methods.
  • Utilizing the scaled-opposite-spin OEP functional.
  • Comparison of results with high-level coupled cluster calculations (CCSD(T)).

Main Results:

  • Advanced OEP methods, particularly the scaled-opposite-spin variant, demonstrate high accuracy in determining HOMO energies.
  • The study confirms the importance of the HOMO condition for achieving reliable electronic structure predictions.
  • Calculated HOMO energies align well with reference data from CCSD(T) calculations.

Conclusions:

  • The scaled-opposite-spin OEP functional is a robust method for accurately calculating HOMO energies in DFT.
  • OEP approaches provide a viable pathway to satisfy the exact HOMO-ionization potential relationship in electronic structure theory.
  • These findings advance the development of accurate and reliable density functional approximations.