DOI

The effects of electronic correlation on local properties of electronic structure of titanium oxide crystals were discussed. Calculations of the electronic structure of titanium oxides, both in the periodic and cluster models were performed using RHF, UHF, and DFT methods. To minimize the dependence of results on the basis set choice, Wannier type atomic functions which were orthogonal and localized on the atomic sites were generated. The numerical results for local properties of the electronic structure of crystals depends on the choice of basis for calculation, choice of hamiltonian, choice of population scheme.

Язык оригиналаанглийский
Страницы (с-по)472-480
Число страниц9
ЖурналInternational Journal of Quantum Chemistry
Том88
Номер выпуска4
DOI
СостояниеОпубликовано - 15 июн 2002

    Предметные области Scopus

  • Атомная и молекулярная физика и оптика
  • Физика конденсатов
  • Физическая и теоретическая химия

ID: 84355665