An implicit fast Fourier transform method for integration of the time dependent Schrodinger equation
- Sandia National Labs., Albuquerque, NM (United States). Laser, Optics, and Remote Sensing Dept.
- Lawrence Livermore National Lab., CA (United States)
One finds that the conventional exponentiated split operator procedure is subject to difficulties when solving the time-dependent Schrodinger equation for Coulombic systems. By rearranging the kinetic and potential energy terms in the temporal propagator of the finite difference equations, one can find a propagation algorithm for three dimensions that looks much like the Crank-Nicholson and alternating direction implicit methods for one- and two-space-dimensional partial differential equations. The authors report investigations of this novel implicit split operator procedure. The results look promising for a purely numerical approach to certain electron quantum mechanical problems. A charge exchange calculation is presented as an example of the power of the method.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48; AC04-94AL85000
- OSTI ID:
- 332756
- Report Number(s):
- SAND--98-1591; CONF-9709141--PROC.; ON: DE99000778
- Country of Publication:
- United States
- Language:
- English
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