2003/02/14 by Marie-Bernadette Lepetit, Nicolas Suaud, Alain Gelle +1 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced NMR Techniques and Applications #Magnetism in coordination complexes #Physics of Superconductivity and Magnetism #cond-mat.str-el
paper · pdf · doi:10.1063/1.1540620
published as J. Chem. Phys. 118, 3966 (2003) · 8 pages, 9 figures
openalex publication_date 2003/02/14 · arxiv created 2003/12/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The present work analyzes the importance of the different components of the environment effects on the local spectroscopy of extended, strongly-correlated systems. It has been found that the usual formal charge definition of the charge transfer and Madelung potential are far too crude for an accurate determination of the local excitation energies in embedded fragment calculations. A criterion for the validation of the embedding against the infinite system density of states has been proposed.