论文标题
非线性项在相对论耦合群集理论中的重要性在测定分子特性中
Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties
论文作者
论文摘要
相对论耦合群集（RCC）理论最近已应用于许多重分子，以非常准确地确定其性质。由于它需要大量的计算资源，因此该方法通常近似于单打和双打激发（RCCSD方法）。有效的电场（$ {\ cal e} _ {eff} $）和SRF，BAF和Mercury Monohalides的分子永久电偶极矩（PDMS）（X = F，Cl，Cl，Br，Br和I）分子探索基本物理学具有巨大的兴趣。在我们先前对上述分子的$ {\ cal e} _ {eff} $和PDMS的计算中，我们忽略了RCCSD方法的属性评估表达式中的非线性项。在这项工作中，我们证明了这些术语在确定上述数量及其计算机数量的计算时间可扩展性中的作用。我们还将结果与以前的计算进行了比较，这些计算采用了RCC理论的变体以及其他多体方法以及可用的实验值。
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to singles and doubles excitations (RCCSD method). The effective electric fields (${\cal E}_{eff}$) and molecular permanent electric dipole moments (PDMs) of SrF, BaF and mercury monohalides (HgX with X = F, Cl, Br, and I) molecules are of immense interest for probing fundamental physics. In our earlier calculations of ${\cal E}_{eff}$ and PDMs for the above molecules, we had neglected the non-linear terms in the property evaluation expression of the RCCSD method. In this work, we demonstrate the roles of these terms in determining above quantities and their computational time scalability with number of processors of a computer. We also compare our results with previous calculations that employed variants of RCC theory as well as other many-body methods, and available experimental values.
