不同分子结构电子态的量子信息分析
Quantum information analysis of electronic states at different molecular structures
摘要：
本文利用密度矩阵重整化群（DMRG）方法从量子信息理论的角度研究了过渡金属团簇。我们证明了纠缠和相互作用局域化之间的竞争。我们还讨论了基于组态相互作用的动态扩展活性空间方法的应用，该方法在很大程度上减小了有效体系的尺寸，加快了复杂分子电子结构的收敛速度。我们的研究结果表明，考虑分子轨道之间的纠缠，以设计一个最佳的轨道排序和过渡金属簇进行有效的计算的重要性。我们提出了一种以黑盒方式执行DMRG计算的方法，并指出了我们的工作与其他张量网络状态方法的联系。
英文摘要：
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also discuss the application of the configuration interaction based dynamically extended active space procedure which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures to a great extent. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal orbital ordering and carry out efficient calculations on transition metal clusters. We propose a recipe to perform DMRG calculations in a black-box fashion and we point out the connections of our work to other tensor network state approaches.
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