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Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
Electronic Structure Pub Date : 2021-03-09 , DOI: 10.1088/2516-1075/abe192
Zhendong Li

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.



中文翻译:

梳张量网络状态(CTNS)对P簇和固氮酶的FeMo辅因子的可表达性

具有八个过渡金属中心的多核过渡金属络合物(例如P-簇和Nase的FeMo-辅因子)代表了当前电子结构方法的巨大挑战。在这项工作中,我们开始使用梳状张量网络状态(CTNS)作为多体波函数ansatz,以解决这些具有挑战性的系统,该状态的拓扑结构具有一维主干和多个一维分支。作为重要的第一步,我们探索了具有不同基础拓扑的CTNS的表达能力。为此,我们提出了一种基于Schmidt分解将配置交互(CI)波函数表达为CTNS的算法。举例说明了该算法,该算法用于表示从对P簇和FeMo辅助因子进行的选定CI计算中获得的近似CI波函数,并通过三个化学上有意义的梳状结构将CTNS划分为CTNS,从而将属于同一原子的轨道依次分组为多个分支。作为特殊情况,获得了常规矩阵乘积状态(MPS)表示。我们还讨论了从此类分解中获得的见解,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。

更新日期:2021-03-09
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