481 citations · 3.2k across the 53 of their papers we have counts for
4 papers · 1 filter
Quantum Size Effects in the Atomistic Structure of Armchair-Nanoribbons
A. Dasgupta, S. Bera, F. Evers +1
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection ru…
DFT-based transport calculations, Friedel's sum rule and the Kondo effect
P. Tröster, P. Schmitteckert, F. Evers
Friedel's sum rule provides an explicit expression for a conductance functional, , valid for the single impurity Anderson model at zero temperature. The functional…
Broadening of the Derivative Discontinuity in Density Functional Theory
F. Evers, P. Schmitteckert
We clarify an important aspect of density functional theories, the broadening of the derivative discontinuity (DD) in a quantum system, with fluctuating particle number. Our focus…
Magnetoresistance through a single molecule
Stefan Schmaus, Alexei Bagrets, Yasmine Nahas +6
The use of single molecules to design electronic devices is an extremely challenging and fundamentally different approach to further downsizing electronic circuits. Two-terminal mo…