论文标题
P簇和氮气中的P-Cluster张量网络（CTN）的表达性
Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
论文作者
论文摘要
多核过渡金属复合物，例如氮气中心的氮和氮气中心的Femo-cactor，对当前电子结构方法是一个巨大的挑战。在这项工作中，我们启动了梳量张量网状态（CTN）的使用，其基本拓扑具有一维主链和几个一维分支，作为多体波函数ANSATZ来应对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基础拓扑的CTN的表现力。为此，我们提出了一种算法，以基于Schmidt分解为CTN中表达构型相互作用（CI）波函数。说明了该算法是代表从选定的CI群集计算中获得的近似CI波函数，并具有三个化学有意义的梳状结构，该算法将p-cluster和femo-cactors分为CTN，这些结构依次将属于同一原子的轨道分组为分支。作为特殊情况，获得了常规的矩阵产品状态（MPS）表示。我们还讨论了从这种分解中获得的见解，这些见解阐明了多核过渡金属复合物的有效数值工具的未来发展。
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.
