Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory
Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory
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DOI：
10.1103/physreva.104.012814
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发表时间：
2021-05
影响因子：
2.9
通讯作者：
Chaoqun Zhang;Xuechen Zheng;Lan Cheng
中科院分区：
文献类型：
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作者：
Chaoqun Zhang;Xuechen Zheng;Lan Cheng
我们开发了一种基于分析梯度的有效电场Eeff的相对论耦合簇计算方法，与以前的技术相比，该方法具有更高的效率和鲁棒性。计算时间反转对称违逆灵敏度参数的能力增强，使得电子电偶极矩（eEDM）搜索的候选分子能够有效筛选。例如，包括BaOCH3、YbOCH3和RaOCH3在内的金属甲氧化物的|Eeff|值与相应的氟化物和氢氧化物的|Eeff|值一样大，这支持了最近使用这些对称顶部分子来提高eEDM测量灵敏度的建议。计算结果还表明，含有晚锕系元素NoF、NoOH、LrO和LrOH的分子表现出特别大的|Eeff|值，约为200 GV/cm。
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, Eeff, with improved efficiency and robustness over the previous state of the art. The enhanced capability to calculate this time-reversal symmetry violation sensitivity parameter enables efficient screening of candidate molecules for the electron electric dipole moment (eEDM) search. As examples, the |Eeff| values of metal methoxides including BaOCH3, YbOCH3, and RaOCH3 are shown to be as large as those of the corresponding fluorides and hydroxides, which supports the recent proposal of using these symmetric-top molecules to improve the sensitivity of eEDM measurements. The computational results also show that molecules containing late actinide elements, NoF, NoOH, LrO, and LrOH, exhibit particularly large |Eeff| values of around 200 GV/cm.