Implementation of the multiconfiguration time-dependent Hatree-Fock   method for general molecules on a multi-resolution Cartesian grid
  We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully compute high-harmonic generation (HHG) of H2 and H2O. The present implementation will open a way to the first-principle theoretical study of intense-field and attosecond-pulse induced ultrafast phenomena in general molecules. 
Ryohto Sawada, Takeshi Sato and Kenichi L. Ishikawa
physics.comp-ph physics.atom-ph physics.chem-ph