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J Chem Phys. 2006 Nov 7;125(17):174103.

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

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  • 1Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712, USA.


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.

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