J. Muscat et al., Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surface, PHYS REV B, 59(3), 1999, pp. 2320-2326
We present fully converged, all-electron, ab initio calculations of the str
uctural relaxation at the TiO2(100)-(1 x 1) surface. The effects of electro
n exchange, correlation, and various numerical approximations are isolated
and quantified. We find that the predicted relaxations are insensitive to t
he treatment of exchange and correlation, but do depend on numerical approx
imations. The results of previous ab initio calculations are discussed in t
he light of these findings. [S0163-1829(99)05003-1].