Improved method for generating exchange-correlation potentials from electronic wave functions

Abstract

Ryabinkin, Kohut, and Staroverov (RKS) [Phys. Rev. Lett. 115, 083001 (2015)] devised an iterative method for reducing many-electron wave functions to Kohn-Sham exchange-correlation potentials, $v_{\text{XC}}(\mathbf{r})$. For a given type of wave function, the RKS method is exact (Kohn-Sham-compliant) in the basis-set limit; in a finite basis set, it produces an approximation to the corresponding basis-set-limit $v_{\text{XC}}(\mathbf{r})$. The original RKS procedure works very well for large basis sets but sometimes fails for commonly used (small and medium) sets. We derive a modification of the method's working equation that makes the RKS procedure robust for all Gaussian basis sets and increases the accuracy of the resulting exchange-correlation potentials with respect to the basis-set limit.

8 pages

References in corpus (4)

• Reduction of Electronic Wavefunctions to Kohn-Sham Effective Potentials
• Accurate and efficient approximation to the optimized effective potential for exchange
• Constraining density functional approximations to yield self-interaction free potentials
• A local Fock-exchange potential in Kohn-Sham equations

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• Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
• Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method