Harabati C, Rost J M, Grossmann F
Max-Planck Institute for the Physics of Complex Systems, Nothnitzer Strasse 38, D-01187 Dresden, Germany.
J Chem Phys. 2004 Jan 1;120(1):26-30. doi: 10.1063/1.1630033.
We numerically compare the semiclassical "frozen Gaussian" Herman-Kluk propagator [Chem. Phys. 91, 27 (1984)] and the "thawed Gaussian" propagator put forward recently by Baranger et al. [J. Phys. A 34, 7227 (2001)] by studying the quantum dynamics in some nonlinear one-dimensional potentials. The reasons for the lack of long-time accuracy and norm conservation in the latter method are uncovered. We amend the thawed Gaussian propagator with a global harmonic approximation for the stability of the trajectories and demonstrate that this revised propagator is a true alternative to the Herman-Kluk propagator with similar accuracy.
通过研究一些非线性一维势中的量子动力学,我们对半经典的“冻结高斯”赫尔曼 - 克鲁克传播子[《化学物理》91, 27 (1984)]和巴朗热等人最近提出的“解冻高斯”传播子[《物理学杂志A》34, 7227 (2001)]进行了数值比较。揭示了后一种方法缺乏长时间精度和范数守恒的原因。我们用全局谐波近似修正解冻高斯传播子以提高轨迹的稳定性,并证明这种修正后的传播子是具有相似精度的赫尔曼 - 克鲁克传播子的一个真正替代方案。