Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems

Abstract

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.

8 pages, 9 figures

References in corpus (1)

• Ab initio evaluation of the charge-ordering in ${\alpha }^{\prime }Na{V}_2{O}_5$

Cited by in corpus (4)

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• Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method
• Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides