УДОСКОНАЛЕНИЙ МЕТОД ФУНКЦІЙ ГРІНА І ФУНКЦІОНАЛУ ГУСТИНИ У ВИЗНАЧЕННІ ВІБРАЦІЙНОЇ СТРУКТУРИ ФОТОЕЛЕКТРОННОГО СПЕКТРУ ДВОАТОМНИХ МОЛЕКУЛ

Автор(и)

  • A. V. Ignatenko Одеський державний екологічний університет, Ukraine
  • A. V. Glushkov Одеський державний екологічний університет, Ukraine
  • Ya. I. Lepikh Одеський нвціональний університет імені І.І. Мечникова, Ukraine
  • A. S. Kvasikova Одеський державний екологічний університет, Ukraine

DOI:

https://doi.org/10.18524/0235-2435.2018.27.150530

Ключові слова:

photoelectron spectra of molecules, Green’s functions, density functional theory

Анотація

Ми представляємо оптимізовану версію гібридної комбінованої теорії функціоналу густини  (DFT) і методу функцій Грина (ГФ) для кількісного опису фотоелектронних спектрів двохатомних молекул. Використовується фермі-рідинна квазічастична версія теорії функціоналу густини. Густина стану, яка описує коливальну структуру в фотоелектронних спектрах, визначається з використанням комбінованого DFT-GF підходу та фізично розумно апроксимується за допомогою тільки першого порядку констант зв'язку в одноквазічастинковому наближенні. Використання комбинированного DFT-GF подхода призводить до значного спрощення молекулярних обчислень та збільшення точності теоретичного прогнозування.

Посилання

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2018-12-12

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