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 Lab. (SNL-NM), 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; TRN: IM9916%%58
- Resource Relation:
- Conference: 5. joint Russian-American computational mathematics conference, Albuquerque, NM (United States), 2-5 Sep 1997; Other Information: PBD: [1997]; Related Information: Is Part Of Proceedings of the 5. joint Russian-American computational mathematics conference; PB: 312 p.
- Country of Publication:
- United States
- Language:
- English
Similar Records
An unconditionally stable, time-implicit algorithm for solving the one-dimensional Vlasov–Poisson system
Use of a fast Fourier transform (FFT) 3D time-dependent Schroedinger equation solver in molecular electronic structure