张量网络状态中的优先量子数

Klaas Gunst, D. Neck, P. Limacher, S. Baerdemacker
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引用次数: 3

摘要

我们采用张量网络方法来研究分子系统中的优先量子数-定义为多体波函数中未配对电子的数量。零经验方法最近成为处理分子系统中强静态相关性的有希望的候选方法,但容易出现与动态相关性和色散相关的缺陷。我们通过使用张量网络方法增加允许的资历数来系统地解决这些缺陷。特别地,我们研究了正确描述氖和氮二聚体结合和苯的$D_{6h}$对称性所需的未配对电子的数目。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The seniority quantum number in Tensor Network States
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.
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