Near-exact exchange-correlation potentials calculated with the procedure of Zhao, Morrison and Parr (ZMP) for 35 systems are combined in a histogram average to construct an exchange-correlation potential. The histogramming scheme makes use of a self-adjusting Cartesian grid (SACG), whereby the bin size is adjusted based on the number of data points in a region. The two-dimensional SACG approach is first tested against an analytic exchange-correlation potential of two-variables and shown to reproduce it to the required accuracy. The SACG approach is then applied to the ZMP data, and Kohn-Sham eigenvalues and densities are compared. Further extensions are discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry