Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

Publication: Research - peer-reviewJournal article – Annual report year: 2012

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We present an efficient implementation of a nonequilibrium Green's function method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of density functional theory using the projector augmented wave method to describe the ionic cores and an atomic orbital basis set for the valence electrons. External bias and gate voltages are treated in a self-consistent manner and the Poisson equation with appropriate boundary conditions is solved in real space. Contour integration of the Green's function and parallelization over k points and real space makes the code highly efficient and applicable to systems containing several hundreds of atoms. The method is applied to a number of different systems, demonstrating the effects of bias and gate voltages, multiterminal setups, nonequilibrium forces, and spin transport.
Original languageEnglish
JournalPhysical Review B (Condensed Matter and Materials Physics)
Publication date2012
Volume85
Issue15
Pages155140
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

©2012 American Physical Society

CitationsWeb of Science® Times Cited: 4

Keywords

  • Physics, Molecular electronic devices, Single, Conductance, Junctions, Graphene, Circuits, State
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