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arXiv 1208.6586quant-phcond-mat.str-elphysics.chem-phphysics.comp-ph
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单参考和多参考相关效应的纠缠度量

Entanglement Measures for Single- and Multi-Reference Correlation Effects

Katharina Boguslawski, Paweł Tecmer, Örs Legeza, Markus Reiher

摘要:

电子关联效应对于精确的从头计算分子是必不可少的。电子结构的单参考或多参考性质以及对相关能的主要贡献的定量先验知识可以促进关于选择的最佳量子化学方法的决定。我们提出的概念,从量子信息理论作为轨道纠缠的措施,使我们能够评估在一个给定的轨道基组的任何分子结构的单和多参考字符。通过研究这些措施,我们可以检测到小的活动空间可能的文物。

英文摘要:

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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