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, vXC(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 vXC(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.
Cite
@article{arxiv.1701.08708,
title = {Improved method for generating exchange-correlation potentials from electronic wave functions},
author = {Egor Ospadov and Ilya G. Ryabinkin and Viktor N. Staroverov},
journal= {arXiv preprint arXiv:1701.08708},
year = {2017}
}