Discrete variable representation method calculation of the electronic structure of noble gas atoms
Computational Physics
2018-10-03 v1 Chemical Physics
Abstract
We have been calculated the ground state charge densities and energies of noble gas atoms through a single time dependent quantum fluid Schrdinger equation. By using imaginary - time, the Schrdinger equation has been transformed into diffusion equation. This equation numerically solved through discrete variable representation (DVR) method. Instead of the usual finite difference method the radial coordinate is discretized using the discrete variable representation constructed from Coulomb wave functions. Our calculations were performed using the Mathematica 7.0 programm.
Keywords
Cite
@article{arxiv.1810.01085,
title = {Discrete variable representation method calculation of the electronic structure of noble gas atoms},
author = {D. Naranchimeg and L. Khenmedekh and G. Munkhsaikhan and N. Tsogbadrakh},
journal= {arXiv preprint arXiv:1810.01085},
year = {2018}
}
Comments
5 pages, 1 figure, 1 table, Published on Mongolian Journal of Physics (ISSN 2414-9756), Issue 3, December, 2017 by the Mongolian Physical Society (MPS)