Low Temperature Physics: 40, 318 (2014); https://doi.org/10.1063/1.4869587
Физика Низких Температур: Том 40, Выпуск 4 (Апрель 2014), c. 414-419    ( к оглавлению , назад )

Natural orbital functional theory and pairing correlation effects in electron momentum density

B. Barbiellini

Department of Physics, Northeastern University, Boston MA 02115, USA
E-mail: B.Amidei@neu.edu

Received October 31, 2013

Аннотация

Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A natural orbital density functional theory based on the antisymmetrized geminal product provides these occupation numbers and the corresponding electron momentum density. A practical implementation of this theory approximates the natural orbitals by the Kohn–Sham orbitals and uses a mean-field approach to estimate pairing amplitudes leading to corrections for the independent particle model. The method is applied to weakly doped La2CuO4.

PACS: 71.10.–w Theories and models of many-electron systems;
PACS: 71.15.–m Methods of electronic structure calculations;
PACS: 74.72.–h Cuprate superconductors;
PACS: 71.10.Ca Electron gas, Fermi gas.

Ключевые слова: Fermi surface, pairing correlation, electron momentum density, many-electron systems.