Ov. Gritsenko et al., MOLECULAR KOHN-SHAM EXCHANGE-CORRELATION POTENTIAL FROM THE CORRELATED AB-INITIO ELECTRON-DENSITY, Physical review. A, 52(3), 1995, pp. 1870-1874
The molecular Kohn-Sham (KS) exchange-correlation potential nu(xc), ha
s been constructed for LiH from the correlated ab initio density p by
means of the simple iterative procedure developed by van Leeuwen and B
aerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy ch
aracteristics, such as the kinetic energy of noninteracting particles
T-s, kinetic part of the exchange-correlation energy T-c, and energy o
f the highest occupied molecular orbital epsilon(N), have been obtaine
d with reasonable accuracy. A relation between the form of nu(xc), and
the electronic structure of LiH has been discussed. Test calculations
for the two-electron H-2 molecule have shown the efficiency of the pr
ocedure.