A wave function based ab initio nonequilibrium Green’s function approach to charge transport

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

Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study.

Zinc crystallizes in the hcp structure, but with an anomalously large c/a ratio, indicating a strong distortion away from ideal packing. Coupled cluster calculations within the framework of the method of increments, improved by an embedding scheme for metals, were performed to explore the potential energy surface of zinc with respect to the hexagonal lattice parameters. The inclusion of the fil...

Quantum Transport with Spin Dephasing: A Nonequilibrium Green's Function Approach

A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the spin-flip scattering and the quantum effects simultaneously. A numerical implementation of the model is illustrated for magnetic tunnel junction devices with...

Ab initio work function of elemental metals.

Ab initio vibrations in nonequilibrium nanowires

We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW’s we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically ...