Real time path integrals using the Herman–Kluk propagator
Real time path integrals using the Herman–Kluk propagator
复制标题
使用 Herman–Kluk 传播器的实时路径积分
DOI：
10.1063/1.1436306
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发表时间：
2002
影响因子：
4.4
通讯作者：
V. Batista
中科院分区：
文献类型：
--
作者：
J. C. Burant;V. Batista
结果表明，当通过连接有限时间传播器来计算时间演化算子时，根据 Herman-Kluk (HK) 半经典初始值表示 (SC-IVR) 获得的量子动力学计算的精度得到显着提高。这种方法导致离散相干状态表示中的实时路径积分的近似计算，这在足够短的时间片间隔的限制下变得精确。通过设计紧凑的相干态基组来优化计算方法的效率，该基组消除了计算逆重叠矩阵的需要。在描述一维和二维系统中不相交的经典允许区域之间的隧道效应、处理长期动力学以及具有两个耦合的一维势能表面的模型系统中的非绝热动力学时，与全量子力学结果的定量一致性得到了验证。
It is shown that the accuracy of quantum dynamics calculations obtained according to the Herman–Kluk (HK) semiclassical initial value representation (SC-IVR) is significantly improved when the time evolution operator is computed by concatenating finite time propagators. This approach results in an approximate calculation of a real-time path-integral in a discrete coherent-state representation, which becomes exact in the limit of sufficiently short time-slice intervals. The efficiency of the computational method is optimized by devising a compact coherent-state basis set that obviates the need for calculating the inverse overlap matrix. Quantitative agreement with full quantum mechanical results is verified in the description of tunneling between disjoint classically allowed regions in one- and two-dimensional systems, in the treatment of long-time dynamics, and in nonadiabatic dynamics in a model system with two coupled one-dimensional potential energy surfaces.