贝特对数的评价：从原子到化学反应
Evaluation of the Bethe logarithm: from atom to chemical reaction
摘要：
一个通用的计算方案（非相对论）贝特对数的开发开放的路线，以“常规”的领导阶量子电动力学校正（QED）有关的小多原子和多电子分子系统的光谱应用程序的评价。该实现依赖于Schwartz方法和Hylleraas泛函的最小化。与电子激发态，投影技术被认为是，它确保了在整个参数（光子动量）范围内的功能的正定性。使用该实施方式，对于两电子H $_2$和H $_3^+$以及三电子He $_2^+$和H+H $_2$分子系统的选定电子状态，Bethe对数收敛到优于1：10 $^3$的相对精度。目前的工作集中在核组态附近的局部极小值的势能面，但计算也可以重复其他结构。
英文摘要：
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small polyatomic and polyelectronic molecular systems. The implementation relies on Schwartz' method and minimization of a Hylleraas functional. In relation with electronically excited states, a projection technique is considered, which ensures positive definiteness of the functional over the entire parameter (photon momentum) range. Using this implementation, the Bethe logarithm is converged to a relative precision better than 1:10$^3$ for selected electronic states of the two-electron H$_2$ and H$_3^+$, and the three-electron He$_2^+$ and H+H$_2$ molecular systems. The present work focuses at nuclear configurations near the local minimum of the potential energy surface, but the computations can be repeated also for other structures.
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