论文标题
从头开始，开放壳原子系统的中等内部相似性重归其化组
Ab initio in-medium similarity renormalization group for open-shell atomic systems
论文作者
论文摘要
开放壳原子系统的精确理论计算对于从精确实验中提取基本物理参数至关重要。在这里，我们介绍了原则证明计算，以说明从头算在核理论中广泛使用的中等内部相似性重量化群的价空间公式的有效性，作为原子系统的一种新的AB启动方法。我们适应这种方法来研究从氦气到钙的闭合和开放式多电子系统的特性。对于选定的原子，获得了基态能，激发光谱和电离能，并且在可用的地方发现了与基准耦合群集和多体扰动理论计算的合理一致性。
Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the valence-space formulation of the ab initio in-medium similarity renormalization group, widely used in nuclear theory, as a new ab initio method for atomic systems. We adapt this approach to study properties of closed- and open-shell many-electron systems from helium to calcium. Ground-state energies, excitation spectra, and ionization energies are obtained for selected atoms, and reasonable agreement is found with benchmark coupled-cluster and many-body perturbation theory calculations, where available.
