论文标题
改进的平均原子模型的平均电离状态计算
Improved calculations of mean ionization states with an average-atom model
论文作者
论文摘要
平均电离状态（MIS）是密集血浆和温暖的物质研究中的关键特性，例如作为流体动力学模拟和蒙特卡罗模拟的输入。但是，不幸的是，计算MIS的最佳方法仍然是一个悬而未决的问题。由于其计算效率，在这种情况下，平均原子（AA）模型被广泛使用，但是正如我们在此处显示的那样，计算AA模型中MIS的规范方法通常不足。因此，我们探讨了计算MIS的三种替代方法。首先，我们修改了更改电子被划分为绑定和自由状态的规范方法。其次，我们使用电子定位函数开发了一种新颖的方法。最后，我们扩展了一种使用库比绿色电导率的方法，以使我们的平均原子模型。通过与高保真模拟和实验数据的比较，我们发现，这三种新方法中的任何一种通常都超过了规范方法，电子定位函数和库比绿色方法表现出了特殊的希望。
The mean ionization state (MIS) is a critical property in dense plasma and warm dense matter research, for example as an input to hydrodynamics simulations and Monte-Carlo simulations. Unfortunately, however, the best way to compute the MIS remains an open question. Average-atom (AA) models are widely-used in this context due to their computational efficiency, but as we show here, the canonical approach for calculating the MIS in AA models is typically insufficient. We therefore explore three alternative approaches to compute the MIS. Firstly, we modify the canonical approach to change the way electrons are partitioned into bound and free states; secondly, we develop a novel approach using the electron localization function; finally, we extend a method which uses the Kubo-Greenwood conductivity to our average-atom model. Through comparisons with higher-fidelity simulations and experimental data, we find that any of the three new methods usually out-performs the canonical approach, with the electron localization function and Kubo-Greenwood methods showing particular promise.
