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Egor Ospadov1, Ilya G Ryabinkin2, Viktor N Staroverov1

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Summary
This summary is machine-generated.

This study modifies the Ryabinkin-Kohut-Staroverov (RKS) method to accurately compute Kohn-Sham exchange-correlation potentials. The enhanced method ensures robustness across all Gaussian basis sets, improving accuracy for electronic structure calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • The Ryabinkin-Kohut-Staroverov (RKS) method iteratively derives Kohn-Sham exchange-correlation potentials (vXC) from many-electron wave functions.
  • While exact in the basis-set limit, the original RKS method can fail with smaller, commonly used basis sets.

Purpose of the Study:

  • To modify the RKS method for improved robustness and accuracy across all Gaussian basis sets.
  • To enhance the computation of exchange-correlation potentials for electronic structure theory.

Main Methods:

  • Derivation of a modified working equation for the RKS iterative procedure.
  • Application to various Gaussian basis sets, including small and medium-sized ones.

Main Results:

  • The modified RKS procedure demonstrates robustness for all tested Gaussian basis sets.
  • The derived exchange-correlation potentials show increased accuracy relative to the basis-set limit.

Conclusions:

  • The modified RKS method provides a more reliable and accurate approach for calculating exchange-correlation potentials.
  • This advancement is crucial for precise electronic structure calculations in computational chemistry and physics.