We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform mesh is made possible, thus enabling us to deal with localized systems with ease. To illustrate the utility of this method, we perform an all-electron calculation of hydrogen molecule in a supercell with LDA approximation. Our method is also applicable to mesoscopic systems.
@article{arxiv.mtrl-th/9412003,
title = {Real Space Approach to Electronic-Structure Calculations},
author = {Eiji Tsuchida and Masaru Tsukada},
journal= {arXiv preprint arXiv:mtrl-th/9412003},
year = {2009}
}
Comments
11 pages, LaTeX, 5 figures available on request from tuti@komachi.phys.s.u-tokyo.ac.jp