Phys. Rev. B 59, 2320–2326 (1999)Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surfaceReceived 22 July 1998; published in the issue dated 15 January 1999 We present fully converged, all-electron, ab initio calculations of the structural relaxation at the TiO2(100)-(1×1) surface. The effects of electron exchange, correlation, and various numerical approximations are isolated and quantified. We find that the predicted relaxations are insensitive to the treatment of exchange and correlation, but do depend on numerical approximations. The results of previous ab initio calculations are discussed in the light of these findings. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.2320
DOI:
10.1103/PhysRevB.59.2320
PACS:
68.35.Bs, 71.15.Ap, 71.15.Mb, 71.15.Fv
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