544 citations · 1.4k across the 26 of their papers we have counts for
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Ab initio current-induced molecular dynamics
Jing-Tao Lu, Susanne Leitherer, Nick R. Papior +1
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic…
Quantum interference engineering of nanoporous graphene for carbon nanocircuitry
Gaetano Calogero, Isaac Alcón, Nick Papior +2
Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An importan…
Current-induced atomic forces in gated graphene nanoconstrictions
Susanne Leitherer, Nick Papior, Mads Brandbyge
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-e…
Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
Nick Papior, Gaetano Calogero, Susanne Leitherer +1
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effecti…