On the Construction of Kramers Paired Double Group Symmetry Functions
On the Construction of Kramers Paired Double Group Symmetry Functions
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DOI：
10.1002/qua.22078
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发表时间：
2009
影响因子：
2.2
通讯作者：
Daoling Peng;Jianyi Ma;Wenjian Liu
中科院分区：
文献类型：
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作者：
Daoling Peng;Jianyi Ma;Wenjian Liu
通过利用完整的分子对称性，包括双点群和时间反转对称性，可以大大加快分子系统的相对论量子化学计算。这里提出了一种简单而通用的方案，使双点群对称函数也形成克莱默对，使得所得算子矩阵具有所需的结构（即四元数、复数或实数）。关键思想是将适当的相位因子插入到对称函数中或对它们进行合适的酉变换。任意有限双点群可以用同样的方式手工引导。对于乘积基，可以通过矢量耦合（Clebsch-Gordan）系数的简单修改来实现相同的对称化。这对于例如时间相关的相对论密度泛函线性响应理论或一般的相对论双电子排斥积分评估尤其有意义。提供了几个例子来说明该算法及其效率。 (C) 2009 Wiley periodicals, Inc. Int J Quantum Chem 109: 2149-2167, 2009
Relativistic quantum chemical calculations on molecular systems can greatly be expedited by making use of the full molecular symmetry, including both double point group and time-reversal symmetry. A simple yet general scheme is proposed here to make double point group symmetry functions also form Kramers pairs such that the resulting operator matrices have the desired structure (i.e., quaternion, complex, or real). The key idea is to insert appropriate phase factors into the symmetry functions or make a Suitable unitary transformation of them. Arbitrary finite double point groups can be hand led in the same way. As for a product basis, the same symmetrization can be achieved by simple modifications of the vector coupling (Clebsch-Gordan) coefficients. This is especially of interest to, e.g., time-dependent relativistic density functional linear response theory or relativistic two-electron repulsion integral evaluations in general. Several examples are provided to illustrate the algorithm and its efficiency. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2149-2167, 2009