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cond-mat.mtrl-sci2005
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…
cond-mat.mtrl-sci2005
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…