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

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.