Computational method for the quantum Hamilton-Jacobi equation: Bound states in one dimension

被引:38
作者
Chou, Chia-Chun [1 ]
Wyatt, Robert E.
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
10.1063/1.2358988
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
An accurate computational method for the one-dimensional quantum Hamilton-Jacobi equation is presented. The Mobius propagation scheme, which can accurately pass through singularities, is used to numerically integrate the quantum Hamilton-Jacobi equation for the quantum momentum function. Bound state wave functions are then synthesized from the phase integral using the antithetic cancellation technique. Through this procedure, not only the quantum momentum functions but also the wave functions are accurately obtained. This computational approach is demonstrated through two solvable examples: the harmonic oscillator and the Morse potential. The excellent agreement between the computational and the exact analytical results shows that the method proposed here may be useful for solving similar quantum mechanical problems. (c) 2006 American Institute of Physics.
引用
收藏
页数:10
相关论文
共 76 条
[41]   AN IMPROVED LOG DERIVATIVE METHOD FOR INELASTIC-SCATTERING [J].
MANOLOPOULOS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6425-6429
[42]   SYMPLECTIC INTEGRATORS FOR THE MULTICHANNEL SCHRODINGER-EQUATION [J].
MANOLOPOULOS, DE ;
GRAY, SK .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (23) :9214-9227
[43]   Quantum fluid dynamics in the Lagrangian representation and applications to photodissociation problems [J].
Mayor, FS ;
Askar, A ;
Rabitz, HA .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (06) :2423-2435
[44]   THE GENERALIZED LOG-DERIVATIVE METHOD FOR INELASTIC AND REACTIVE COLLISIONS [J].
MRUGALA, F ;
SECREST, D .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (10) :5954-5961
[45]   A SYMMETRIZED GENERALIZED LOG-DERIVATIVE METHOD FOR INELASTIC AND REACTIVE SCATTERING [J].
MRUGALA, F ;
SECREST, D .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :5960-5968
[46]  
Na K, 2001, INT J QUANTUM CHEM, V81, P206, DOI 10.1002/1097-461X(2001)81:3<206::AID-QUA3>3.0.CO
[47]  
2-D
[48]   Quantum Hamilton-Jacobi equation [J].
Periwal, V .
PHYSICAL REVIEW LETTERS, 1998, 80 (20) :4366-4369
[49]   Reconciling semiclassical and Bohmian mechanics. I. Stationary states [J].
Poirier, B .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (10) :4501-4515
[50]  
Ranjani S, 2005, INT J MOD PHYS A, V20, P4067