Chou Chia-Chun, Wyatt Robert E
Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712, USA.
J Chem Phys. 2006 Nov 7;125(17):174103. doi: 10.1063/1.2358988.
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.
提出了一种用于一维量子哈密顿-雅可比方程的精确计算方法。采用能精确穿过奇点的莫比乌斯传播方案对量子动量函数的量子哈密顿-雅可比方程进行数值积分。然后利用对偶抵消技术从相位积分合成束缚态波函数。通过这个过程,不仅能精确得到量子动量函数,还能精确得到波函数。通过两个可解的例子——谐振子和莫尔斯势,演示了这种计算方法。计算结果与精确解析结果之间的出色吻合表明,这里提出的方法可能有助于解决类似的量子力学问题。