Localized basis sets for unbound electrons in nanoelectronics
Mesoscale and Nanoscale Physics
2008-02-22 v1
Abstract
It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.
Keywords
Cite
@article{arxiv.0712.3561,
title = {Localized basis sets for unbound electrons in nanoelectronics},
author = {D. Soriano and D. Jacob and J. J. Palacios},
journal= {arXiv preprint arXiv:0712.3561},
year = {2008}
}
Comments
6 pages, 5 figures, accepted by J. Chem. Phys. (http://jcp.aip.org/)