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

Abstract

We have studied the Metal-Insulator like Transition (MIT) in lithium and beryllium ring-shaped clusters through ab initio Density Matrix Renormalization Group (DMRG) method. Performing accurate calculations for different interatomic distances and using Quantum Information Theory (QIT) we investigated the changes occurring in the wavefunction 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 basis on the effectiveness of the DMRG procedure is analyzed comparing the convergence behavior.

12 pages, 14 figures

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• The density matrix renormalization group for ab initio quantum chemistry
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
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Cited by in corpus (5)

• The density matrix renormalization group for ab initio quantum chemistry
• Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
• Analysis of two-orbital correlations in wavefunctions restricted to electron-pair states
• A quantum informational approach for dissecting chemical reactions
• Ultrafast ab-initio Quantum Chemistry Using Matrix Product States