Coping with the node problem in quantum hydrodynamics: The covering function method

被引:44
作者
Babyuk, D [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
关键词
D O I
10.1063/1.1801211
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 conceptually simple approach, the covering function method (CFM), is developed to cope with the node problem in the hydrodynamic formulation of quantum mechanics. As nodes begin to form in a scattering wave packet (detected by a monitor function), a nodeless covering wave function is added to it yielding a total function that is also nodeless. Both local and global choices for the covering function are described. The total and covering functions are then propagated separately in the hydrodynamic picture. At a later time, the actual wave function is recovered from the two propagated functions. The results obtained for Eckart barrier scattering in one dimension are in excellent agreement with exact results, even for very long propagation times t=1.2 ps. The capability of the CFM is also demonstrated for multidimensional propagation of a vibrationally excited wave packet. (C) 2004 American Institute of Physics.
引用
收藏
页码:9230 / 9238
页数:9
相关论文
共 13 条
[1]   Hybrid adaptive grid algorithm for wave packet propagation [J].
Babyuk, D ;
Wyatt, RE .
CHEMICAL PHYSICS LETTERS, 2004, 387 (4-6) :227-232
[2]  
BABYUK D, UNPUB
[3]  
BELYTSCHKO T, 2000, NONLINEAR FINITE ELE, P7
[4]   Wavepacket dynamics on arbitrary Lagrangian-Eulerian grids: Application to an Eckart barrier [J].
Hughes, KH ;
Wyatt, RE .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (18) :3905-3910
[5]   A new method for solving the quantum hydrodynamic equations of motion [J].
Kendrick, BK .
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (12) :5805-5817
[6]   Quantum wave packet dynamics with trajectories [J].
Lopreore, CL ;
Wyatt, RE .
PHYSICAL REVIEW LETTERS, 1999, 82 (26) :5190-5193
[7]   A new method for solving the quantum hydrodynamic equations of motion: Application to two-dimensional reactive scattering [J].
Pauler, DK ;
Kendrick, BK .
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (02) :603-611
[8]   Reconciling semiclassical and Bohmian mechanics. I. Stationary states [J].
Poirier, B .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (10) :4501-4515
[9]  
POIRIER B, COMMUNICATION
[10]   An arbitrary Lagrangian-Eulerian approach to solving the quantum hydrodynamic equations of motion: Equidistribution with "smart" springs [J].
Trahan, CJ ;
Wyatt, RE .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (11) :4784-4790