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The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the\emph{ab initio} Density Matrix Renormalization Group (DMRG) method. AccuratePotential Energy Surfaces (PES) have been obtained for the electronic groundstates of $\rm N_2$ ($\rm X^1\Sigma_g^+$) and $\rm N_2^+$ ($\rm X^2\Sigma_g^+$)as well as for the $\rm N_2^+$ excited state $\rm B^2\Sigma_u^+$. Inherently tothe DMRG approach, the eigenvalues of the reduced density matrix ($\rho$) andtheir correlation functions are at hand. Thus we can apply Quantum InformationTheory (QIT) directly, and investigate how the wave function changes along thePES and depict differences between the different states. Moreover bycharacterizing quantum entanglement between different pairs of orbitals andanalyzing the reduced density matrix, we achieved a better understanding of themulti-reference character featured by these systems.

Analysis of Electron Correlation Effects in Strongly Correlated Systems ($\rm N_2$ and $\rm N_2^+$) by applying DMRG and Quantum Information Theory