论文标题
张量网络中的资历量子数
The seniority quantum number in Tensor Network States
论文作者
论文摘要
我们采用张量网络方法来研究资历量子数 - 在分子系统中定义为多体波函数中未配对电子的数量。零零方法最近成为有前途的候选者，可以治疗分子系统中强静态相关性，但容易出现与动态相关性和分散相关的缺陷。我们通过使用张量网络方法来增加允许的资历号码来系统地解决这些缺陷。特别是，我们研究了正确描述霓虹灯和氮二聚体的结合所需的不配对电子的数量以及苯对称的$ d_ {6h} $对称性。
We employ tensor network methods for the study of the seniority quantum number - defined as the number of unpaired electrons in a many-body wave function - in molecular systems. Seniority-zero methods recently emerged as promising candidates to treat strong static correlations in molecular systems, but are prone to deficiencies related to dynamical correlation and dispersion. We systematically resolve these deficiencies by increasing the allowed seniority number using tensor network methods. In particular, we investigate the number of unpaired electrons needed to correctly describe the binding of the neon and nitrogen dimer and the $D_{6h}$ symmetry of benzene.
