We calculate the probability of electron capture of energetic protons colliding with rare-gas atoms, comparing four methods based on time-dependent density-functional theory (TDDFT). By approximating the pair-correlation function of the system with an explicit dependence on the fractional number of bound electrons, a new effective model of pair-correlation function is built up. Benchmark calculations are given over a wide range of impact energy, demonstrating that the new designed read-out functional reproduces quite accurately the single-electron capture cross sections and the double-electron capture features which were not properly described by previous TDDFT calculations.

我们比较了基于时间依赖的密度泛函理论（TDDFT）的四种方法，计算了高能质子与稀有气体原子碰撞时电子捕获的概率。通过显着依赖于束缚电子分数的近似来近似系统的对相关函数，建立了新的对相关函数有效模型。在广泛的冲击能量范围内进行了基准计算，这表明新设计的读出功能可以非常准确地再现以前的TDDFT计算未正确描述的单电子俘获截面和双电子俘获特征。