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

 

Egor Ospadov¹, Ilya G. Ryabinkin², and Viktor N. Staroverov^1,a)

 

• ¹Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada
• ²Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, Ontario M1C 1A4, Canada

• ^a)Electronic address: vstarove@uwo.ca

 

 

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.

 

 https://sci-hub.se/https://aip.scitation.org/doi/10.1063/1.4975990