几何相位效应的非绝热定义
A diabatic definition of geometric phase effects
摘要：
绝热表象中的电子波函数在对应的势能面经历圆锥相交时获得非平凡的几何相位。这些GP对核量子动力学有着深刻的影响，并且在绝热表象中不能在不改变系统物理的情况下被消除。为了定义动力学效应所产生的GP的存在下的CI包含系统的核量子动力学与人工删除GP的系统进行比较。我们通过对原含CI系统的非绝热表示的修改，探索了一种新的去除GP的系统结构。使用非绝热耦合的绝对值函数，我们删除GP，同时保留绝热势能面和CI。我们评估GP效应的动力学的二维线性振动耦合模型的基态和激发态动力学。结果进行了比较与传统的去除GP忽略双值边界条件的真正的电子波函数。有趣的是，GP效应在两种方法中仅在低能动力学中出现相似。与传统方法相比，新方法在超快激发态动力学中不具有显著的GP效应。
英文摘要：
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum dynamics and cannot be eliminated in the adiabatic representation without changing the physics of the system. To define dynamical effects arising from the GP presence the nuclear quantum dynamics of the CI containing system is compared with that of the system with artificially removed GP. We explore a new construction of the system with removed GP via a modification of the diabatic representation for the original CI containing system. Using an absolute value function of diabatic couplings we remove the GP while preserving adiabatic potential energy surfaces and CI. We assess GP effects in dynamics of a two-dimensional linear vibronic coupling model both for ground and excited state dynamics. Results are compared with those obtained with a conventional removal of the GP by ignoring double-valued boundary conditions of the real electronic wave-functions. Interestingly, GP effects appear similar in two approaches only for the low energy dynamics. In contrast with the conventional approach, a new approach does not have substantial GP effects in the ultra-fast excited state dynamics.
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