来自非平衡平均原子模型的自我一致和详细的不透明度
1Pulsed Power Sciences Center, Sandia National Laboratories, Albuquerque, NM 87123, USA.
概括
密度函数理论 (DFT) 模型现在捕捉非局部热力学平衡 (非LTE) 等离子体效应,从而能够准确地预测热密物质的材料特性和详细的电子结构.
科学领域:
- 等离子体物理学的物理学
- 计算材料科学科学 计算材料科学
- 量子力学就是量子力学.
背景情况:
- 密度函数理论 (DFT) 准确地预测了高能量密度等离子体中的材料特性.
- 目前的DFT模型仅限于局部热力学平衡 (LTE),并提供平均电子状态.
- 这限制了它们在动态和瞬态等离子体条件下的应用.
研究的目的:
- 将基于DFT的平均原子 (AA) 模型扩展到非局部热力学平衡 (非LTE) 系统.
- 将重要的非LTE效应 (如自电离和介质电子重组) 纳入DFT模型.
- 为了能够计算等离子体的详细电子结构和不透明光谱.
主要方法:
- 在基于DFT的平均原子模型中对有限状态占用因子的修改.
- 包括非LTE效应,包括自电离和介质电子重组.
- 自相一致的电子轨道的扩展,以产生多配置的电子结构.
主要成果:
- 修改后的DFT-AA模型成功地捕获了重要的非LTE血效应.
- 该模型允许生成超出平均状态的详细电子结构.
- 可以计算精确的不透明光谱,将DFT应用扩展到新的等离子体模式.
结论:
- 拟议的修改显著提高了DFT模型用于等离子体模拟的能力.
- 这一进步对于研究热密物质中的动态和短暂过程至关重要.
- 非LTE DFT-AA模型提供了对等离子体特性更全面的了解.
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