Effects of electronic correlation on local properties of electronic structure of TiO2 and Ti2O3 crystals

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Effects of electronic correlation on local properties of electronic structure of TiO₂ and Ti₂O₃ crystals : DFT and post-HF approaches. / Evarestov, R. A.; Panin, A. I.

в: International Journal of Quantum Chemistry, Том 88, № 4, 15.06.2002, стр. 472-480.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{f5020e2e20844c48bea956bca8d6fabc,

title = "Effects of electronic correlation on local properties of electronic structure of TiO2 and Ti2O3 crystals: DFT and post-HF approaches",

abstract = "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.",

keywords = "Correlation effects, Crystals, Electronic structure",

author = "Evarestov, {R. A.} and Panin, {A. I.}",

year = "2002",

month = jun,

day = "15",

doi = "10.1002/qua.10194",

language = "English",

volume = "88",

pages = "472--480",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "Wiley-Blackwell",

number = "4",

}

RIS

TY - JOUR

T1 - Effects of electronic correlation on local properties of electronic structure of TiO2 and Ti2O3 crystals

T2 - DFT and post-HF approaches

AU - Evarestov, R. A.

AU - Panin, A. I.

PY - 2002/6/15

Y1 - 2002/6/15

N2 - 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.

AB - 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.

KW - Correlation effects

KW - Crystals

KW - Electronic structure

UR - http://www.scopus.com/inward/record.url?scp=0037097231&partnerID=8YFLogxK

U2 - 10.1002/qua.10194

DO - 10.1002/qua.10194

M3 - Article

AN - SCOPUS:0037097231

VL - 88

SP - 472

EP - 480

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -

ID: 84355665

Effects of electronic correlation on local properties of electronic structure of TiO2 and Ti2O3 crystals: DFT and post-HF approaches

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Effects of electronic correlation on local properties of electronic structure of TiO₂ and Ti₂O₃ crystals: DFT and post-HF approaches