English

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 Schro¨\ddot{o}dinger equation. By using imaginary - time, the Schro¨\ddot{o}dinger 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)