固氮酶P-簇和FeMo-cofactor的梳状张量网络态（CTNS）的可表达性
Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
摘要：
具有八个过渡金属中心的多核过渡金属配合物，如P-簇合物和固氮酶的FeMo-辅因子，对现有的电子结构方法提出了巨大的挑战。在这项工作中，我们开始使用梳状张量网络状态（CTNS），其底层拓扑结构具有一维主干和几个一维分支，作为多体波函数ananimator来解决这些具有挑战性的系统。作为重要的第一步，我们探索了具有不同底层拓扑的CTNS的表达能力。为此，我们提出了一种基于Schmidt分解将组态相互作用（CI）波函数表示成CTNS的算法。该算法被说明为表示近似CI波函数从选定的CI计算的P-集群和FeMo-cofactor到CTNS与三个化学意义的梳状结构，连续组属于同一个原子的轨道分支。作为一种特殊情况，得到了传统的矩阵乘积状态（MPS）表示。我们还讨论了从这种分解中获得的见解，这为多核过渡金属配合物的有效数值工具的未来发展提供了一些启示。
英文摘要：
Polynuclear transition metal complexes such as the P-cluster and the FeMo-cofactor of nitrogenase with eight transition metal centers represent a great challenge for current electronic structure methods. In this work, we initiated the use of comb tensor network states (CTNS), whose underlying topology has a one-dimensional backbone and several one-dimensional branches, as a many-body wavefunction ansatz to tackle these challenging systems. As an important first step, we explored the expressive power of CTNS with different underlying topologies. To this end, we presented an algorithm to express a configuration interaction (CI) wavefunction into CTNS based on the Schmidt decomposition. The algorithm was illustrated for representing approximate CI wavefunctions obtained from selected CI calculations for the P-cluster and the FeMo-cofactor into CTNS with three chemically meaningful comb structures, which successively group orbitals belonging to the same atom into branches. The conventional matrix product states (MPS) representation was obtained as a special case. We also discussed the insights gained from such decompositions, which shed some light on the future developments of efficient numerical tools for polynuclear transition metal complexes.
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