235 citations · 651 across the 6 of their papers we have counts for
5 papers · 1 filter
Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
M. Strange, K. S. Thygesen, K. W. Jacobsen
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure…
Forces and conductances in a single-molecule bipyridine junction
R. Stadler, K. S. Thygesen, K. W. Jacobsen
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transpor…
Electron transport through an interacting region: The case of a nonorthogonal basis set
Kristian S. Thygesen
The formula derived by Meir and Wingreen [Phys. Rev. Lett. {\bf 68}, 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized…
Partly occupied Wannier functions: Construction and applications
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclu…
Molecular transport calculations with Wannier functions
K. S. Thygesen, K. W. Jacobsen
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field descript…