基于含时密度泛函理论的氦离子注入钨表面过程中的量子电子动力学
Quantum Electron Dynamics in Helium Ion Injection onto Tungsten Surfaces Based on Time-Dependent Density Functional Theory
AI总结：
开发TDDFT代码QUMASUN模拟氦离子注入钨表面的电子转移与离子中和，给出He²⁺各电荷态转化概率及俘获电子轨道特征，并讨论应用挑战。
摘要：
离子粒子在表面上的中和过程是等离子体-壁相互作用（PWI）中的关键问题。我们利用含时密度泛函理论（TDDFT）模拟研究了氦（He）离子向钨表面的注入。为此研究开发了TDDFT代码QUMASUN，通过同时求解电子波函数的含时演化与原子核的经典运动，模拟电子从表面向氦核转移的过程。结果表明，注入的He²⁺在表面转变为He¹⁺和He⁰的概率分别约为40%和25%。被He¹⁺和He⁰俘获的电子主要占据2s和2p轨道，对应激发态。此外，我们阐述了将TDDFT应用于等离子体-壁相互作用所面临的若干挑战。
英文摘要：
The neutralization process of an ion particle on a surface is key issue of the plasma-wall interaction (PWI). We investigated helium (He) ion injection onto a tungsten surface using time-dependent density functional theory (TDDFT) simulation. We developed the TDDFT code QUMASUN for this study, simulating the process of electron transfer from the surface to the He nucleus by solving the time evolution of electron wave function and the classical motion of nuclei simultaneously. Our results show that the probabilities of injected $\text{He}^{2+}$ changing into $\text{He}^{1+}$ and $\text{He}^{0}$ on the surface are approximately 40 percent and 25 percent, respectively. The captured electrons by $\text{He}^{1+}$ and $\text{He}^{0}$ predominantly occupy the 2s and 2p orbitals, corresponding to excited states. In addition, we stated some challenges for applying TDDFT to plasma-wall interactions.
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