TY - JOUR

T1 - Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method

A1 - Chen,Jingzhe

A1 - Thygesen,Kristian S.

A1 - Jacobsen,Karsten W.

AU - Chen,Jingzhe

AU - Thygesen,Kristian S.

AU - Jacobsen,Karsten W.

PB - American Physical Society

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

KW - Physics

KW - Molecular electronic devices

KW - Single

KW - Conductance

KW - Junctions

KW - Graphene

KW - Circuits

KW - State

U2 - 10.1103/PhysRevB.85.155140

DO - 10.1103/PhysRevB.85.155140

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 15

VL - 85

SP - 155140

ER -