用高斯式函数来描述快速离子物质辐射的时间依赖密度函数理论
Rika Tandiana1, Karwan Ali Omar1,2, Eleonora Luppi3
1Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, F-91405 Orsay, France.
Journal of chemical theory and computation
|October 24, 2023
概括
将特定的高斯原子轨道 (AOC) 添加到基数组中,可以改善对快速离子的电子阻断功率的预测. 这种方法准确地捕捉了电子发射物理,特别是在布拉格峰附近,具有计算效率.
科学领域:
- 计算物理 计算物理
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 电子停止功率量化了从快速离子到物质电子云的能量转移.
- 实时时间依赖密度函数理论 (RT-TDDFT) 对第一原理计算有价值.
- 在以原子为中心的基础函数中存在限制,以捕捉离子-物质相互作用物理.
研究的目的:
- 研究连续波函数模仿高斯原子轨道 (AOC) 对电子停止功率预测的影响.
- 为了应对在离子辐射过程中精确建模电子辐射的挑战.
- 提高对离子物质相互作用的计算代码的预测能力.
主要方法:
- 将适应的高斯原子轨道 (AOC) 纳入标准基础集 (相关性一致或STO最小).
- 对被快质子辐射的水进行基准计算.
- 将AOC的位置集中在受影响的分子上.
主要成果:
- AOC显著改善了电子制动功率的预测,特别是在布拉格峰附近.
- 添加AOC增强了电子发射物理学的捕获.
- 优化的基准集显示了对水中质子阻断功率的实验数据的令人鼓舞的同意.
结论:
- 适应的高斯原子轨道 (AOC) 有效地改善了电子停止功率计算.
- AOC提供了一种计算效率高的方法,以提高离子物质相互作用模拟的准确性.
- 这种方法为预测材料中的离子透和能量转移提供了更强大的框架.
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