128 citations · 361 across the 9 of their papers we have counts for
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cond-mat.mes-hall2005★ 29 cited
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…
cond-mat.mtrl-sci2005★ 47 cited
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…
cond-mat.mes-hall2005★ 128 cited
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…