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Exchange correlation potentials from full configuration interaction in a Slater orbital basis.

Soumi Tribedi1,2, Duy-Khoi Dang1, Bikash Kanungo3

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This summary is machine-generated.

The Ryabinkin-Kohut-Staroverov (RKS) theory now integrates Slater atomic orbitals for accurate quantum chemistry calculations. This new SlaterRKS method efficiently generates exchange-correlation potentials, crucial for density functional theory, without artifacts.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Ryabinkin-Kohut-Staroverov (RKS) theory bridges wave function theory and density functional theory.
  • Accurate exchange-correlation potentials are essential for density functional theory (DFT) accuracy.
  • Slater atomic orbitals are a common basis set in quantum chemical calculations.

Purpose of the Study:

  • To develop and test the Ryabinkin-Kohut-Staroverov (RKS) method using Slater atomic orbital basis functions for the first time.
  • To evaluate the efficiency and accuracy of the Slater-basis RKS approach.
  • To investigate the importance of nuclear cusp conditions in Slater-basis RKS calculations.

Main Methods:

  • Implementation of the RKS method with Slater atomic orbital basis sets.
  • Utilizing full configuration interaction (FCI) computations in the Slater orbital basis as input for RKS.
  • Enforcing nuclear cusp conditions during the calculation.

Main Results:

  • The Slater-basis RKS method is demonstrated to be an efficient algorithm for generating exchange-correlation potentials.
  • The method produces accurate potentials without unphysical artifacts in moderately sized basis sets.
  • Enforcement of nuclear cusp conditions is shown to be vital for the success of the Slater-basis RKS method.
  • The performance of SlaterRKS is illustrated using weakly and strongly correlated molecular systems.

Conclusions:

  • The developed SlaterRKS method provides an efficient and accurate way to obtain exchange-correlation potentials.
  • The integration of Slater orbitals with RKS theory offers a valuable tool for quantum chemical studies.
  • Adherence to fundamental wave function properties, like nuclear cusps, is critical for robust DFT methods.