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- W2806685462 abstract "We present the optimized version of the hybrid combined density functional theory (DFT) and the Green’s-functions (GF) approach to quantitative treating the diatomic photoelectron spectra. The Fermi-liquid quasiparticle version of the density functional theory is used. The density of states, which describe the vibrational structure in photoelectron spectra, is defined with the use of combined DFT-GF approach and is well approximated by using only the first order coupling constants in the optimized one-quasiparticle approximation. Using the combined DFT-GF approach leads to significant simplification of the calculation and increasing an accuracy of theoretical prediction." @default.
- W2806685462 created "2018-06-13" @default.
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- W2806685462 date "2018-12-12" @default.
- W2806685462 modified "2023-10-18" @default.
- W2806685462 title "УДОСКОНАЛЕНИЙ МЕТОД ФУНКЦІЙ ГРІНА І ФУНКЦІОНАЛУ ГУСТИНИ У ВИЗНАЧЕННІ ВІБРАЦІЙНОЇ СТРУКТУРИ ФОТОЕЛЕКТРОННОГО СПЕКТРУ ДВОАТОМНИХ МОЛЕКУЛ" @default.
- W2806685462 doi "https://doi.org/10.18524/0235-2435.2018.27.150530" @default.
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