Evolution of classical and quantum phase-space distributions: A new trajectory approach for phase space hydrodynamics

被引:39
|
作者
Trahan, CJ [1 ]
Wyatt, RE
机构
[1] Univ Texas, Inst Theoret Chem, Austin, TX 78712 USA
[2] Univ Texas, Dept Chem & Biochem, Austin, TX 78712 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 14期
关键词
D O I
10.1063/1.1607315
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
Recently, Donoso and Martens described a method for evolving both classical and quantum phase-space distribution functions, W(q,p,t), that involves the propagation of an ensemble of correlated trajectories. The trajectories are linked into a unified whole by spatial and momentum derivatives of density dependent terms in the equations of motion. On each time step, these nonlocal terms were evaluated by fitting the density around each trajectory to an assumed functional form. In the present study, we develop a different trajectory method for propagating phase-space distribution functions. A hierarchy of coupled analytic equations of motion are derived for the q and p derivatives of the density and a truncated set of these are integrated along each trajectory concurrently with the equation of motion for the density. The advantage of this approach is that individual trajectories can be propagated, one at a time, and function fitting is not required to evaluate the nonlocal terms. Regional nonlocality can be incorporated at various levels of approximation to "dress" what would otherwise be "thin" locally propagating trajectories. This derivative propagation method is used to obtain trajectory solutions for the Klein-Kramers equation, the Husimi equation, and for a smoothed version of the Caldeira-Leggett equation derived by the Diosi. Trajectory solutions are obtained for the relaxation of an oscillator in contact with a thermal bath and for the decay of a metastable state. (C) 2003 American Institute of Physics.
引用
收藏
页码:7017 / 7029
页数:13
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