Nanosecond wave-packet propagation with the Split-Operator Technique

被引:10
作者
Braun, M
Meier, C
Engel, V
机构
[1] UNIV WURZBURG,INST PHYS CHEM,D-97070 WURZBURG,GERMANY
[2] UNIV FREIBURG,FAK PHYS,D-79104 FREIBURG,GERMANY
关键词
time-dependent phenomena; wavepacket dynamics; molecular vibrations; numerical methods; split-operator technique; DEPENDENT SCHRODINGER-EQUATION; DYNAMICS; NA2;
D O I
10.1016/0010-4655(95)00132-8
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
We investigate the grid propagation of quantum mechanical wave packets for propagation times of several nanoseconds using the ''Split-Operator Technique''. The vibrational motion of a diatomic molecule is chosen as a numerical example. For the systems under investigation the propagation time is several thousand times larger than the vibrational period. Physical properties calculated as a function of time show only small numerical errors. Even for time-steps which are chosen too big to keep the error in the phase of the wavefunction small, surprisingly good results can be obtained in the average.
引用
收藏
页码:152 / 158
页数:7
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