AMBiT: A programme for high-precision relativistic atomic structure calculations

We present the AMBiT software package for general atomic structure calculations. This software implements particle–hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic energy levels, electric- and magnetic-multipole transition matrix elements, g-factors and isotope shifts. New numerical methods and modern high-performance computing techniques employed by this software allow for the calculation of open-shell systems with many valence-electrons (N greater than or equal to 5) to a high degree of accuracy and in a highly computationally efficient manner.本文提出一款面向通用原子结构计算的AMBiT软件包。该软件实现了粒子-空穴组态相互作用与多体微扰理论相结合的方法（CI+MBPT），可完成原子能级数、电多极与磁多极跃迁矩阵元、g因子以及同位素位移的全相对论计算。该软件所采用的新型数值方法与现代高性能计算技术，能够以极高的计算效率对价电子数不少于5（N≥5）的开壳层体系开展高精度计算。