Abstract
The extraction of the true Kohn-Sham exchange-correlation potential from near-exact electronic densities is demonstrated, with particular reference to the two-electron systems He and H2. It is shown that if the reference density is obtained from a standard configuration interaction calculation, very large orbital basis sets are required to obtain convergence in the resulting exchange-correlation potential. The correlation contribution to molecular bonding is analysed in terms of contributions from the potential in different regions of real space.
| Original language | English |
|---|---|
| Pages (from-to) | 9659-9667 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 106 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 15 Jun 1997 |
| Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Cite this
Mura, M. E., Knowles, P. J., & Reynolds, C. A. (1997). Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems. Journal of Chemical Physics, 106(23), 9659-9667. https://doi.org/10.1063/1.473838