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arXiv 2007.10707quant-phphysics.atom-phphysics.chem-ph
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量子跃迁中绝热贡献的度量

A measure for adiabatic contributions to quantum transitions

R. Pant, P. K. Verma, C. Rangi, E. Mondal, M. Bhati, V. Srinivasan, S. Wüster

AI总结:

本文提出一种度量量子跃迁中绝热贡献的方法,可区分由本征态绝热变化与多本征态拍频引起的跃迁,并适用于含时密度泛函理论模拟以量化绝热性及核运动的相对重要性。

摘要:

我们构建了一种在任意基组下度量量子跃迁中绝热贡献的方法,处理了动力学仅部分绝热、同时布居多个本征态且非本征态间跃迁成为关键的一般复数情况。该度量旨在区分由底层布居本征态的绝热变化引起的基态间跃迁与由多个此类本征态间的拍频引起的跃迁。我们证明该度量可应用于使用含时密度泛函理论的材料或分子模拟,从而能够量化绝热性及核运动的相对重要性,例如在电荷或能量转移中。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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