Improving the efficiency of the Herman-Kluk propagator by time integration

被引:53
作者
Elran, Y [1 ]
Kay, KG [1 ]
机构
[1] Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
关键词
D O I
10.1063/1.478255
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A method is presented that reduces the number of trajectories needed to achieve accurate results with the Herman-Kluk method and similar initial value semiclassical propagation techniques that involve integration over phase space. It is shown that a time average over motion may be inserted into these integrals with the result that their numerical convergence is accelerated. This technique is applied to two systems with encouraging results, especially for long-time propagation. (C) 1999 American Institute of Physics. [S0021-9606(99)01408-7].
引用
收藏
页码:3653 / 3659
页数:7
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