Ab initio quantum transport calculations using plane waves

We present an ab initio method to calculate elastic quantum transport at the nanoscale. The method is based on a combination of density functional theory using plane wave nonlocal pseudopotentials and the use of auxiliary periodic boundary conditions to obtain the scattering states. The method can b...

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Veröffentlicht in:	Progress in surface science 2015-08, Vol.90 (3), p.292-318
Hauptverfasser:	Garcia-Lekue, A., Vergniory, M.G., Jiang, X.W., Wang, L.W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Plane waves Scattering states Simulation of quantum transport Tunneling regime
Online-Zugang:	Volltext
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