Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects

• Дата: 2016
• Автори: Luzanov, A.V., Zhikol, O.A.
• Формат: Стаття
• Мова: English
• Опубліковано: НТК «Інститут монокристалів» НАН України 2016
• Назва видання: Functional Materials
• Теми: Modeling and simulation
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/120559
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Excited state structural analysis (ESSA) for correlated states of spin-flip type: application to electronic excitations in nanodiamonds with defects / A.V. Luzanov, O.A. Zhikol // Functional Materials. — 2016. — Т. 23, № 1. — С. 63-70. — Бібліогр.: 44 назв. — англ.

The previously developed ESSA for configuration interaction singles (CIS) method is extended to a more rigorous many-body theory of excited states based on spin-flip (SF) transformations. The so-called SF-CIS (SF approach for CIS) is used, and the respective ESSA indices are constructed. These are a...