Simplified calculation of the stability matrix for semiclassical propagation

被引:19
作者
Garashchuk, S [1 ]
Light, JC [1 ]
机构
[1] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA
关键词
D O I
10.1063/1.1321032
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
We present a simple method of calculation of the stability (monodromy) matrix that enters the widely used semiclassical propagator of Herman and Kluk and almost all other semiclassical propagators. The method is based on the unitarity of classical propagation and does not involve any approximations. The number of auxiliary differential equations per trajectory scales linearly rather than quadratically with the system size. Just the first derivatives of the potential surface are needed. The method is illustrated on the collinear H-3 system. (C) 2000 American Institute of Physics. [S0021-9606(00)01045-X].
引用
收藏
页码:9390 / 9392
页数:3
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