动力学平衡高斯基组方法计算相对论Compton原子轮廓
Kinetically-balanced Gaussian Basis Set Approach to Relativistic Compton Profiles of Atoms
摘要：
原子的康普顿轮廓（CP）是一个非常重要的性质，它为我们提供了有关原子电子动量分布的信息。因此，对于重原子的CP，相对论效应被认为是重要的，这使得相对论处理这个问题成为可能。在本文中，我们提出了一种有效的方法，旨在从头计算的原子CP内的Dirac-Hartree-Fock（DHF）形式主义，采用动力学平衡高斯基函数。该方法用于计算从He到Rn的稀有气体的CP，并且在可能的情况下，将结果与实验和其他理论数据进行了比较。基组的质量对计算的CP的影响也进行了系统的研究。
英文摘要：
Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a relativistic treatment of the problem. In this paper, we present an efficient approach aimed at ab initio calculations of atomic CPs within a Dirac-Hartree-Fock (DHF) formalism, employing kinetically-balanced Gaussian basis functions. The approach is used to compute the CPs of noble gases ranging from He to Rn, and the results have been compared to the experimental and other theoretical data, wherever possible. The influence of the quality of the basis set on the calculated CPs has also been systematically investigated.
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