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Investigation of metal–insulator-like transition through the ab initio density matrix renormalization group approach

Fertitta, Eduardo and Paulus, Beate and Barcza, Gergely and Legeza, Örs – 2014

We have studied the metal–insulator-like transition in pseudo-one-dimensional systems, i.e., lithium and beryllium rings, through the ab initio density matrix renormalization group (DMRG) method. Performing accurate calculations for different interatomic distances and using quantum information theory, we investigated the changes occurring in the wave function between a metallic-like state and an insulating state built from free atoms. We also discuss entanglement and relevant excitations among the molecular orbitals in the Li and Be rings and show that the transition bond length can be detected using orbital entropy functions. Also, the effect of different orbital bases on the effectiveness of the DMRG procedure is analyzed comparing the convergence behavior.

Title
Investigation of metal–insulator-like transition through the ab initio density matrix renormalization group approach
Author
Fertitta, Eduardo and Paulus, Beate and Barcza, Gergely and Legeza, Örs
Date
2014
Identifier
DOI: 10.1103/PhysRevB.90.245129
Source(s)
Citation
Phys. Rev. B 2014, 90, 245129