论文标题
对量子过渡的绝热贡献的措施
A measure for adiabatic contributions to quantum transitions
论文作者
论文摘要
我们在任意的基础上构建了对量子过渡的绝热贡献的措施，解决了动态仅部分绝热的通用复杂案例，同时填充了几个特征状态，并且非元素之间的过渡是关键的利益。我们的措施旨在区分由于基本人口稠密的本征的绝热变化与由于几个此类本征态之间的殴打而发生的过渡而导致的过渡。我们证明，该度量可以使用时间依赖性密度功能理论应用于材料或分子模拟，从而可以量化绝热性的相对重要性，从而量化核运动，例如电荷或能量转移。
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions between non-eigenstates are of key interest. Our measure is designed to distinguish transitions between basis states that occur due to the adiabatic change of the underlying populated eigenstates from transitions that occur due to beating between several such eigenstates. We demonstrate that the measure can be applied to material or molecular simulations using time-dependent density functional theory, allowing to quantify the relative importance of adiabaticity and thus nuclear motion, for example, in charge or energy transfer.
