Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
Strongly Correlated Electrons
2013-02-04 v2 Mesoscale and Nanoscale Physics
Abstract
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D-LDA calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy.
Cite
@article{arxiv.1111.6470,
title = {Large two-dimensional electronic systems: Self-consistent energies and densities at low cost},
author = {E. Rasanen and S. Pittalis and G. Bekcioglu and I. Makkonen},
journal= {arXiv preprint arXiv:1111.6470},
year = {2013}
}