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• W2080564527 endingPage "17557" @default.
• W2080564527 startingPage "17540" @default.
• W2080564527 abstract "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." @default.
• W2080564527 created "2016-06-24" @default.
• W2080564527 creator A5011650111 @default.
• W2080564527 creator A5091711907 @default.
• W2080564527 date "2011-08-16" @default.
• W2080564527 modified "2023-10-18" @default.
• W2080564527 title "A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study" @default.
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• W2080564527 doi "https://doi.org/10.1021/jp203654m" @default.
• W2080564527 hasPublicationYear "2011" @default.
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