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• W3100536552 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, 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." @default.
• W3100536552 created "2020-11-23" @default.
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• W3100536552 date "2017-02-22" @default.
• W3100536552 modified "2023-10-18" @default.
• W3100536552 title "Improved method for generating exchange-correlation potentials from electronic wave functions" @default.
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• W3100536552 doi "https://doi.org/10.1063/1.4975990" @default.
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