Наукова електронна бібліотека
періодичних видань НАН України
періодичних видань НАН України
Natural orbital functional theory and pairing correlation effects in electron momentum density
Репозиторій DSpace/Manakin
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Natural orbital functional theory and pairing correlation effects in electron momentum density
Тема:
Электронная структура и Ферми поверхность
Інший ID:
PACS 71.10.–w, 71.15.–m, 74.72.–h, 71.10.Ca
Посилання:
Natural orbital functional theory and pairing correlation effects in electron momentum density / B. Barbiellini // Физика низких температур. — 2014. — Т. 40, № 4. — С. 414-419. — Бібліогр.: 61 назв. — англ.
Підтримка:
This work is supported by
the US Department of Energy, Office of Science, Basic
Energy Sciences Contract No. DE-FG02–07ER46352. It has
also benefited from Northeastern University's Advanced
Scientific Computation Center (ASCC), theory support at
the Advanced Light Source, Berkeley, and the allocation
of computer time at NERSC through Grant No. DE-AC02–05CH11231.
Дата:
2014
Переглядів:
707
Завантажень:
499
Анотація:
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.
