High precision atomic data are indispensable for studies of fundamental symmetries, tests of fundamental physics postulates, developments of atomic clocks, ultracold atom experiments, astrophysics, plasma science, and many other fields of research. We have developed a new parallel atomic structure code package that enables computations that were not previously possible due to system complexity. This code package also allows much quicker computations to be run with higher accuracy for simple systems. We explored different methods of load-balancing matrix element calculations for many-electron systems, which are very difficult due to the intrinsic nature of the computational methods used to calculate them. Furthermore, dynamic memory allocation and MPI parallelization have been implemented to optimize and accelerate the computations. We have achieved near-perfect linear scalability and efficiency with the number of processors used for calculation, paving the way towards the future where most open-shell systems will finally be able to be treated with good accuracy. We present several examples illustrating new capabilities of the newly developed codes, specifically correlating up to all 60 electrons in the highly charged Ir${}^{17+}$ ion and predicting certain properties of Fe${}^{16+}$.

中文翻译：

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用于复杂原子系统特性的精确计算的可扩展代码

高精度原子数据对于基本对称性的研究，基本物理假设的测试，原子钟的发展，超冷原子实验，天体物理学，等离子科学以及许多其他研究领域都是必不可少的。我们已经开发了一种新的并行原子结构代码包，该程序包支持由于系统复杂性而以前无法进行的计算。对于简单的系统，该代码包还允许更快，更准确地运行计算。我们探索了用于多电子系统的负载平衡矩阵元素计算的不同方法，由于用于计算它们的计算方法的固有性质，因此很难实现。此外，已经实现了动态内存分配和MPI并行化，以优化和加速计算。通过用于计算的处理器数量，我们已经实现了近乎完美的线性可扩展性和效率，这为将来大多数开放式系统最终将能够以良好的精度进行处理铺平了道路。我们提供了几个示例，说明了新开发代码的新功能，特别是将高电荷Ir中的所有60个电子相关${}^{17+}$ 离子和预测铁的某些性质${}^{16+}$。