Forward-Backward Semiclassical Dynamics with Linear Scaling
Forward-Backward Semiclassical Dynamics with Linear Scaling
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DOI：
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发表时间：
1999
影响因子：
8.6
通讯作者：
J. Shao;N. Makri
中科院分区：
文献类型：
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作者：
J. Shao;N. Makri
提出了一种计算多原子系统关联函数的前向后向半经典方法。与传统的半经典理论不同，该公式不需要对包含由稳定性矩阵定义的元素的行列式的前因式求值。严格地证明，如果选择正向传播结束时的动量跃迁为经典运动方程所规定的动量跃迁的一半，则半经典前因子的贡献可以吸收在半经典相和初始密度中。因此，在其实现过程中要求解的运动方程的数量与自由度的数量成线性比例。将该方法应用于包含强非简谐相互作用的水团簇的动力学研究。
A forward-backward semiclassical method is presented for calculating correlation functions of polyatomic systems. Unlike conventional semiclassical theories, this formulation does not require evaluation of the prefactor that contains a determinant with elements defined by the stability matrix. It is shown rigorously that the contribution of the semiclassical prefactor in the present formulation can be absorbed in the semiclassical phase and initial density if the momentum jump at the end of the forward propagation is chosen to be onehalf of that dictated by the classical equations of motion. As a consequence, the number of equations of motion to be solved in its implementation is linearly proportional to the number of degrees of freedom. The method is applied to the dynamics of water clusters which involve strongly anharmonic interactions.