Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multi-resolution Cartesian grid
Computational Physics
2016-03-23 v3 Atomic Physics
Chemical Physics
Abstract
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.
Cite
@article{arxiv.1601.01389,
title = {Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multi-resolution Cartesian grid},
author = {Ryohto Sawada and Takeshi Sato and Kenichi L. Ishikawa},
journal= {arXiv preprint arXiv:1601.01389},
year = {2016}
}
Comments
8 pages, 4 figures