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arXiv · 0712.3561

Localized basis sets for unbound electrons in nanoelectronics

D. Soriano·D. Jacob·J. J. Palacios
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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.

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D. Soriano, D. Jacob, J. J. Palacios. 2007-12-20. Localized basis sets for unbound electrons in nanoelectronics. https://doi.org/10.1063/1.2831550

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