Real Space Approach to Electronic-Structure Calculations

Details Real Space Approach to Electronic-Structure Calculations Real Space Approach to Electronic-Structure Calculations

1994-12-05

arxiv.org/abs/mtrl-th/9412003v2

Physics

Condensed Matter

Materials Science

11 pages, LaTeX, 5 figures available on request from tuti@komachi.phys.s.u-tokyo.ac.jp

Scientific paper

10.1016/0038-1098(95)00006-2

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.

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