PHOTOELECTRON SPECTROSCOPY OF DIATOMIC MOLECULES: OPTIMIZED GREEN’S FUNCTIONS AND DENSITY FUNCTIONAL APPROACH
Journal Title: Фотоэлекторника - Year 2018, Vol 27, Issue
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.
Authors and Affiliations
A. V. Ignatenko, Ya. I. Lepikh, A. Kvasikova
Keywords
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