235 citations · 651 across the 6 of their papers we have counts for
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cond-mat.mes-hall2004
Conduction Mechanism in a Molecular Hydrogen Contact
K. S. Thygesen, K. W. Jacobsen
We present first principles calculations for the conductance of a hydrogen molecule bridging a pair of Pt electrodes. The transmission function has a wide plateau with T~1 which ex…
cond-mat.mtrl-sci2004
Partly Occupied Wannier Functions
K. S. Thygesen, L. B. Hansen, K. W. Jacobsen
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WF…
cond-mat.mes-hall2004
Interference and k-point sampling in the supercell approach to phase-coherent transport
K. S. Thygesen, K. W. Jacobsen
We present a systematic study of interference and k-point sampling effects in the supercell approach to phase-coherent electron transport. We use a representative tight-binding mod…