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

TL;DR

This paper investigates how environmental factors influence local spectroscopy and magnetic interactions in extended strongly correlated systems, proposing improved methods for embedding validation over traditional charge-based approaches.

Contribution

It introduces a new criterion for validating embedding methods against the infinite system density of states, improving accuracy in local excitation energy calculations.

Findings

Traditional charge definitions are inadequate for accurate local excitation energies.

A new validation criterion for embedding methods is proposed.

Environmental effects significantly impact local spectroscopy in 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.