An efficient grid method that can accurately deal with two-electron systems was developed. Electron-electron repulsion is incorporated into the wave packet propagation scheme, without introducing any approximations. The positions of the two electrons are designed in terms of cylindrical coordinates (ρ1,z1,φ1) and (ρ2,z2,φ2). By using the dual transformation technique, the awkward attractive Coulomb potentials were treated and the numerical difficulties arising from their singular points were removed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry