Contribution of Lattice Time-Dependent Schrödinger Equation Approach to the Controlled Fusion Atomic Data Center

Tatsuya Minami1,2), David R. Schultz1), Michael S. Pindzola2)

1)Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6372, USA
2)Department of Physics, Auburn University, Auburn, AL 36849-5311, USA

We present the method of the lattice time-dependent Schrödinger equation (LTDSE) approach and illustrate its contributions to atomic collision database at the Controlled Fusion Atomic Data Center. LTDSE is an attempt to solve the time-dependent Schrödinger equation by using direct numerical integration. This approach does not require perturbative treatment or other crucial approximations. This approach includes high dimensional Hilbert space and allows one to treat interactions between an electron and multi-ionic centers naturally. Also the continuum state of the electron is naturally represented by the Hilbert space of the LTDSE approach. These features are especially important for accurate calculations of the charge-transfer processes and the ionization in atomic collisions. In our LTDSE calculations, a finite volume of cubic space is discretized into equally spaced lattice points. The Fourier collocation method is employed to approximate derivative operators accurately. Since potential energy operators are diagonal matrices in the coordinate space and the kinetic energy operator is a diagonal matrix in the momentum space, we can make use of computer memory efficiently with this method. The time integrations are performed by using the split operator method. Collision systems for which we have applied our method include
H+ + H(1s), He2+ + H(1s), Be4+ + H(1s).


Research sponsored by the USDOE, Office of Basic Energy Sciences under a Contract No.
DE-AC05-00OR22725 managed by UT-Battelle, LLC and the Office of Fusion Energy Sciences Scientific Computing through Advanced Computing (SciDAC) program.