B-spline one-center method for molecular Hartree-Fock calculations
Atomic Physics
2013-08-30 v1
Abstract
We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines, and the radial knots and angular knots are adjusted to deal with cusps properly, resulting in the significant improvement of convergence for several typical closed-shell diatomic molecules. B-splines could represent both the bound state and continuum state wave function properly, and the present approach has been applied to investigating ionization dynamics for H in the intense laser field adopting single-active-electron model.
Keywords
Cite
@article{arxiv.1308.6408,
title = {B-spline one-center method for molecular Hartree-Fock calculations},
author = {Shi-lin Hu and Zeng-xiu Zhao and Ting-yun Shi},
journal= {arXiv preprint arXiv:1308.6408},
year = {2013}
}