Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach
Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach
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DOI：
10.1103/physrevb.90.245129
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发表时间：
2014-06
影响因子：
3.7
通讯作者：
E. Fertitta;B. Paulus;G. Barcza;O. Legeza
中科院分区：
文献类型：
--
作者：
E. Fertitta;B. Paulus;G. Barcza;O. Legeza
用从头算密度矩阵重整化群方法研究了锂和铍环状团簇的类金属-绝缘体相变。对不同的原子间距离进行精确计算，并使用量子信息理论（QIT），我们研究了在类金属态和由自由原子构建的绝缘态之间的波函数中发生的变化。我们还讨论了Li和Be环中分子轨道之间的纠缠和相关激发，并表明可以使用轨道熵函数来检测跃迁键长。此外，不同的轨道基的DMRG程序的有效性的影响进行了分析比较的收敛行为。
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.