JPCC 2011

M. P. de Lara-Castells* and A. O. Mitrushchenkov, A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study, J. Phys. Chem. C 115, 17540-17557 (2011).  DOI: 10.1021/jp203654m.

An accurate finite cluster approach based on localized Wannier orbitals is applied here to bulk TiO2 as a prototypical extended transition metal oxide. The quasi-particle band structure, an extended property of the infinite solid, is successfully reproduced within a finite local cluster approach at the Hartree–Fock level. Post-Hartree–Fock calculations on selected clusters are then performed to account for correlation effects. The computational implementation, which is a modified version of the “cluster-in-solid” embedding technique (Birkenheuer, U., Fulde, P.; Stoll, H. Theor. Chem. Acc. 2006, 116, 398) along with the frozen local hole approximation (Pahl, E.; Birkenheuer, U. J. Chem. Phys. 2006, 124 214101), is described and possible further extensions to calculate local defects in bulk materials and excited states in adsorbate/metal oxide surfaces are discussed.