544 citations · 591 across the 3 of their papers we have counts for
11 papers
Surface states and related quantum interference in \textit{ab initio} electron transport
Dongzhe Li, Jonas L. Bertelsen, Nick Papior +2
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can pl…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
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…